dodemorph_trans_CONF6_gas

Title:	dodemorph_trans_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438046
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_trans_CONF6_gas
O	4.343947	0.336390	0.353484
N	1.632169	-0.173931	-0.116239
C	0.223274	-0.227927	-0.484742
C	-0.137169	-1.648019	-0.947496
C	-0.240456	0.832178	-1.505984
C	2.031504	0.893782	0.769249
C	2.598011	-0.314851	-1.180462
C	3.395202	0.576629	1.371083
C	3.963444	-0.648787	-0.584454
C	-1.629193	-1.973374	-0.876715
C	-0.658025	2.189280	-0.930205
C	-2.174218	-2.108912	0.542487
C	-1.884578	2.158400	-0.018299
C	-3.696535	-2.230366	0.620826
C	-3.192539	1.822352	-0.730818
C	-4.458818	-0.996012	0.137358
C	-4.364067	1.565111	0.219184
C	-4.249828	0.254439	0.998630
C	3.918135	1.717198	2.219424
C	4.007236	-2.059903	-0.010849
H	-0.311780	-0.056646	0.455185
H	0.421276	-2.357562	-0.330349
H	0.201435	-1.797657	-1.977859
H	-1.074187	0.431474	-2.088307
H	0.554603	0.993029	-2.239945
H	1.298794	0.990093	1.575642
H	2.091926	1.874520	0.264411
H	2.693977	0.601000	-1.789215
H	2.300387	-1.118355	-1.857092
H	3.280677	-0.315654	2.004172
H	4.709095	-0.578053	-1.382199
H	-1.812952	-2.909008	-1.413213
H	-2.190909	-1.213136	-1.425857
H	-0.854866	2.871966	-1.763240
H	0.176984	2.630670	-0.382107
H	-1.848572	-1.262130	1.152617
H	-1.722466	-2.988921	1.009701
H	-1.991544	3.135121	0.463009
H	-1.712094	1.453525	0.799920
H	-3.981258	-2.445798	1.655334
H	-4.016329	-3.098369	0.035696
H	-3.056680	0.951092	-1.377639
H	-3.446248	2.646269	-1.404371
H	-5.526298	-1.228883	0.102017
H	-4.182516	-0.789258	-0.899726
H	-5.298573	1.562161	-0.350190
H	-4.443531	2.401180	0.920858
H	-4.978073	0.252345	1.813745
H	-3.274707	0.218161	1.490527
H	4.887945	1.470230	2.650158
H	4.031940	2.626593	1.627989
H	3.231048	1.928385	3.039525
H	4.958220	-2.244735	0.488943
H	3.199192	-2.240715	0.696981
H	3.907026	-2.791614	-0.814175

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	1.411857
O1	C9	1.412474
N2	C6	1.443457
N2	C3	1.457290
N2	C7	1.444050
C3	H21	1.095026
C3	C4	1.536464
C3	C5	1.543309
C4	H23	1.094848
C4	H22	1.093701
C4	C10	1.528725
C5	H25	1.093934
C5	H24	1.093056
C5	C11	1.532192
C6	H26	1.093805
C6	C8	1.523963
C6	H27	1.104699
C7	C9	1.526809
C7	H29	1.091800
C7	H28	1.103890
C8	C19	1.514609
C8	H30	1.100039
C9	C20	1.523873
C9	H31	1.094256
C10	H33	1.093181
C10	H32	1.094079
C10	C12	1.526289
C11	H34	1.094876
C11	C13	1.528711
C11	H35	1.092006
C12	H36	1.093318
C12	H37	1.093977
C12	C14	1.529162
C13	H38	1.094113
C13	H39	1.093655
C13	C15	1.526884
C14	C16	1.529198
C14	H40	1.094388
C14	H41	1.094566
C15	H43	1.094021
C15	H42	1.093585
C15	C17	1.530083
C16	H44	1.093157
C16	H45	1.092993
C16	C18	1.532675
C17	H46	1.094302
C17	H47	1.094382
C17	C18	1.529198
C18	H48	1.093050
C18	H49	1.092767
C19	H51	1.090755
C19	H50	1.089521
C19	H52	1.090529
C20	H53	1.090103
C20	H54	1.089335
C20	H55	1.091227

Total SCF energy

	Value	Units
Total Energy	-837.05785590	Eh
Nuclear Repulsion	1763.34410513	Eh
Electronic Energy	-2600.40196103	Eh
One Electron Energy	-4636.65091665	Eh
Two Electron Energy	2036.24895562	Eh
Potential Energy	-1669.88912288	Eh
Kinetic Energy	832.83126698	Eh
Virial Ratio	2.00507496
Dispersion correction	-0.030568514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.83246	12.21268	-0.61978
y	-0.38825	0.28231	-0.10594
z	0.69995	-0.79425	-0.09430
μ [Debye]			1.61607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0578559	Eh
Final Single Point Energy	-837.08842441
Nuclear Repulsion	1763.34410513	Eh
Dispersion correction	-0.030568514	Eh

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