dodemorph_cis_CONF31_octanol

Title:	dodemorph_cis_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438093
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF31_octanol
O	-4.546496	0.289057	0.398991
N	-1.933936	-0.209938	-0.536337
C	-0.476269	-0.174954	-0.671430
C	0.046044	-1.596678	-0.929197
C	0.250764	0.589692	0.464275
C	-2.431506	-0.842812	0.668262
C	-2.556696	1.085738	-0.710039
C	-3.945424	-0.977455	0.598533
C	-4.070371	0.940732	-0.764284
C	1.485860	-1.719883	-1.444379
C	1.217573	1.647899	-0.071538
C	2.540652	-1.655149	-0.349253
C	2.184244	2.237971	0.959086
C	3.993807	-1.765380	-0.801073
C	3.392632	1.358813	1.297540
C	4.963212	-1.351649	0.317183
C	4.337508	1.172089	0.110847
C	5.424256	0.109802	0.266044
C	-4.521952	-1.572060	1.864447
C	-4.768025	2.279436	-0.869210
H	-0.301538	0.382847	-1.600230
H	-0.625852	-2.041888	-1.667319
H	-0.049342	-2.207524	-0.025387
H	0.762361	-0.108210	1.131835
H	-0.480865	1.098908	1.099363
H	-2.168134	-0.284813	1.584068
H	-2.004132	-1.841887	0.769406
H	-2.212709	1.523919	-1.650911
H	-2.297989	1.799947	0.092012
H	-4.187202	-1.632737	-0.253041
H	-4.319498	0.333174	-1.648493
H	1.679244	-0.946910	-2.196910
H	1.580325	-2.674539	-1.971583
H	0.618419	2.457381	-0.500447
H	1.780893	1.239064	-0.915241
H	2.341299	-2.444351	0.384624
H	2.426135	-0.723356	0.193652
H	1.633460	2.468500	1.876889
H	2.554899	3.198513	0.586484
H	4.161024	-1.143037	-1.687435
H	4.199744	-2.791628	-1.118363
H	3.053706	0.394102	1.685516
H	3.946474	1.821705	2.120202
H	5.860307	-1.975179	0.283647
H	4.499689	-1.565797	1.285798
H	4.823584	2.132724	-0.088876
H	3.766277	0.950980	-0.794967
H	6.021046	0.321815	1.159449
H	6.110544	0.216128	-0.580353
H	-4.290594	-0.957524	2.736722
H	-5.606286	-1.671428	1.795881
H	-4.110582	-2.567232	2.036102
H	-5.850979	2.157755	-0.920841
H	-4.536904	2.919474	-0.015544
H	-4.452854	2.799691	-1.774303

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.415833
O1	C8	1.416036
N2	C3	1.464332
N2	C6	1.448849
N2	C7	1.448026
C3	C5	1.550189
C3	H21	1.097425
C3	C4	1.536409
C4	H22	1.092923
C4	H23	1.095036
C4	C10	1.534165
C5	H25	1.094495
C5	C11	1.530234
C5	H24	1.092902
C6	H26	1.104277
C6	H27	1.091343
C6	C8	1.521492
C7	C9	1.521572
C7	H29	1.104676
C7	H28	1.093421
C8	H30	1.101376
C8	C19	1.512772
C9	H31	1.101370
C9	C20	1.513228
C10	C12	1.521866
C10	H32	1.095987
C10	H33	1.094640
C11	H34	1.094628
C11	H35	1.093760
C11	C13	1.531282
C12	H37	1.084481
C12	H36	1.095973
C12	C14	1.525763
C13	H39	1.094924
C13	C15	1.532211
C13	H38	1.094929
C14	H40	1.095860
C14	H41	1.093740
C14	C16	1.536690
C15	H43	1.094433
C15	H42	1.093647
C15	C17	1.528364
C16	C18	1.533302
C16	H45	1.094956
C16	H44	1.093020
C17	C18	1.527600
C17	H46	1.094979
C17	H47	1.093478
C18	H49	1.094844
C18	H48	1.095117
C19	H52	1.090439
C19	H50	1.091808
C19	H51	1.091034
C20	H55	1.090501
C20	H53	1.090991
C20	H54	1.091701

Solvation input


CPCM Dielectric	-0.01222714Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07614579	Eh
Nuclear Repulsion	1726.76719147	Eh
Electronic Energy	-2563.84333726	Eh
One Electron Energy	-4563.63004497	Eh
Two Electron Energy	1999.78670771	Eh
Potential Energy	-1669.86980299	Eh
Kinetic Energy	832.79365720	Eh
Virial Ratio	2.00514232
Dispersion correction	-0.028886245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42075	-12.65797	0.76279
y	0.65837	-0.68571	-0.02734
z	1.38281	-1.53843	-0.15563
μ [Debye]			1.98001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07614579	Eh
Final Single Point Energy	-837.10503203
CPCM Dielectric	-0.01222714	Eh
Nuclear Repulsion	1726.76719147	Eh
Dispersion correction	-0.028886245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License