dodemorph_cis_CONF36_octanol

Title:	dodemorph_cis_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438090
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_CONF36_octanol
O	-4.504809	0.011452	-0.154507
N	-1.697295	0.169249	0.002717
C	-0.291149	-0.156059	0.242138
C	-0.052580	-1.397067	1.122753
C	0.484248	1.079868	0.720616
C	-2.345350	-0.690332	-0.965495
C	-2.520582	0.290587	1.187816
C	-3.717038	-0.137587	-1.320451
C	-3.892669	0.836031	0.819918
C	1.425893	-1.750350	1.333084
C	1.057802	1.931913	-0.419164
C	2.297364	-1.684922	0.083167
C	2.379222	2.610317	-0.053956
C	3.783396	-1.887331	0.367892
C	3.551819	1.645302	0.144815
C	4.696047	-1.525321	-0.808874
C	4.077902	1.011611	-1.143354
C	5.150893	-0.065763	-0.925071
C	-4.465785	-1.041951	-2.274831
C	-4.815229	0.896068	2.017884
H	0.099762	-0.407233	-0.748609
H	-0.565847	-2.248782	0.664995
H	-0.510261	-1.262124	2.107177
H	1.302585	0.761887	1.366647
H	-0.147484	1.700873	1.361436
H	-2.463420	-1.729500	-0.611073
H	-1.737525	-0.728033	-1.873088
H	-2.053973	0.976829	1.897670
H	-2.659044	-0.669575	1.712618
H	-3.571517	0.847942	-1.790080
H	-3.759214	1.848941	0.409128
H	1.487591	-2.753141	1.768437
H	1.854475	-1.083714	2.087909
H	0.331428	2.688838	-0.726225
H	1.213232	1.305479	-1.303654
H	2.165509	-0.720098	-0.406355
H	1.963816	-2.430839	-0.646742
H	2.237521	3.194026	0.861562
H	2.643571	3.334690	-0.831437
H	3.948922	-2.933239	0.644307
H	4.075035	-1.303096	1.247678
H	3.276171	0.868335	0.863279
H	4.378017	2.188256	0.614666
H	4.213466	-1.827341	-1.744857
H	5.604842	-2.129723	-0.743459
H	4.503861	1.813312	-1.755157
H	3.258847	0.599115	-1.740312
H	5.741886	0.192680	-0.039155
H	5.854328	-0.026377	-1.761262
H	-3.904954	-1.162281	-3.202114
H	-4.620631	-2.033463	-1.844582
H	-5.441283	-0.625850	-2.530428
H	-4.966183	-0.094795	2.451402
H	-4.395109	1.540096	2.790836
H	-5.791563	1.300158	1.746520

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	C8	1.414999
O1	C9	1.415680
N2	C7	1.448097
N2	C3	1.463009
N2	C6	1.447857
C3	C5	1.535479
C3	H21	1.094294
C3	C4	1.540292
C4	H23	1.093971
C4	H22	1.094716
C4	C10	1.534578
C5	H24	1.090020
C5	C11	1.534289
C5	H25	1.093336
C6	C8	1.520871
C6	H27	1.092977
C6	H26	1.104276
C7	H28	1.092037
C7	C9	1.521670
C7	H29	1.102951
C8	H30	1.101361
C8	C19	1.513056
C9	H31	1.101156
C9	C20	1.513223
C10	C12	1.525134
C10	H33	1.094462
C10	H32	1.094956
C11	C13	1.529627
C11	H35	1.094943
C11	H34	1.093088
C12	C14	1.526541
C12	H36	1.089910
C12	H37	1.095634
C13	C15	1.531583
C13	H38	1.094974
C13	H39	1.095022
C14	H41	1.095631
C14	H40	1.094407
C14	C16	1.532567
C15	H43	1.094606
C15	H42	1.093549
C15	C17	1.528956
C16	C18	1.533198
C16	H45	1.093384
C16	H44	1.095520
C17	H47	1.094241
C17	H46	1.094746
C17	C18	1.536129
C18	H49	1.093429
C18	H48	1.095862
C19	H50	1.090351
C19	H52	1.090902
C19	H51	1.091873
C20	H54	1.090288
C20	H55	1.090942
C20	H53	1.092032

Solvation input


CPCM Dielectric	-0.01251595Eh
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	-837.07582834	Eh
Nuclear Repulsion	1734.50255035	Eh
Electronic Energy	-2571.57837869	Eh
One Electron Energy	-4579.17904860	Eh
Two Electron Energy	2007.60066991	Eh
Potential Energy	-1669.87524032	Eh
Kinetic Energy	832.79941198	Eh
Virial Ratio	2.00513499
Dispersion correction	-0.028943723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70416	-11.89533	0.80884
y	-1.07483	1.01128	-0.06355
z	0.34538	-0.26699	0.07839
μ [Debye]			2.07184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07582834	Eh
Final Single Point Energy	-837.10477206
CPCM Dielectric	-0.01251595	Eh
Nuclear Repulsion	1734.50255035	Eh
Dispersion correction	-0.028943723	Eh

Report data

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