dodemorph_cis_CONF54_gas

Title:	dodemorph_cis_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438122
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_CONF54_gas
O	-4.400487	-0.345772	0.478729
N	-1.840614	0.328259	-0.464461
C	-0.454492	0.298123	-0.912070
C	0.314473	-1.018916	-0.635637
C	0.290405	1.547244	-0.431401
C	-2.742257	-0.466725	-1.265881
C	-2.078368	0.089462	0.941350
C	-4.186217	-0.149474	-0.899607
C	-3.526890	0.414489	1.282330
C	1.007694	-1.172520	0.720257
C	1.698455	1.658664	-1.013660
C	2.025653	-2.317289	0.747806
C	2.648156	2.521756	-0.187991
C	3.326156	-2.118090	-0.045096
C	4.126298	2.315611	-0.530605
C	4.462296	-1.397263	0.691910
C	4.592814	0.857229	-0.507612
C	4.344555	0.123105	0.809668
C	-5.169400	-1.022255	-1.650696
C	-3.854142	0.113791	2.729904
H	-0.516880	0.381522	-2.003751
H	1.059343	-1.139653	-1.427232
H	-0.369876	-1.861909	-0.778722
H	0.357645	1.548140	0.660776
H	-0.309345	2.421959	-0.691824
H	-2.578655	-1.554304	-1.151173
H	-2.586309	-0.228520	-2.321829
H	-1.422206	0.722297	1.542845
H	-1.880842	-0.956897	1.236082
H	-4.365941	0.908024	-1.152862
H	-3.682106	1.487519	1.084674
H	0.261494	-1.359484	1.495611
H	1.497816	-0.242763	1.011665
H	1.650901	2.030099	-2.042082
H	2.124600	0.658560	-1.089392
H	1.526564	-3.218070	0.376744
H	2.284695	-2.537027	1.788258
H	2.491265	2.302715	0.872767
H	2.395397	3.579398	-0.303386
H	3.118404	-1.621070	-0.998189
H	3.698617	-3.107018	-0.323440
H	4.731587	2.903190	0.166135
H	4.330676	2.727068	-1.523646
H	5.406345	-1.631036	0.188992
H	4.550142	-1.829634	1.693449
H	5.663229	0.826876	-0.731430
H	4.119219	0.315515	-1.330782
H	3.364211	0.379810	1.213451
H	5.063594	0.481526	1.552295
H	-5.069436	-0.873676	-2.726204
H	-5.000923	-2.078332	-1.436179
H	-6.194990	-0.780620	-1.373345
H	-4.895437	0.347007	2.949935
H	-3.688404	-0.939484	2.960200
H	-3.229539	0.709522	3.396023

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	1.408636
O1	C9	1.409590
N2	C7	1.445633
N2	C3	1.456913
N2	C6	1.444726
C3	C5	1.531737
C3	H21	1.096638
C3	C4	1.549940
C4	H23	1.095191
C4	H22	1.093632
C4	C10	1.530555
C5	H24	1.094245
C5	H25	1.092084
C5	C11	1.527758
C6	C8	1.523097
C6	H26	1.105781
C6	H27	1.093658
C7	C9	1.523196
C7	H28	1.092165
C7	H29	1.104876
C8	H30	1.102153
C8	C19	1.514110
C9	H31	1.102068
C9	C20	1.514260
C10	H33	1.090682
C10	C12	1.532154
C10	H32	1.092220
C11	H34	1.094476
C11	H35	1.089744
C11	C13	1.525972
C12	H37	1.094499
C12	C14	1.536126
C12	H36	1.094616
C13	H39	1.093531
C13	H38	1.094441
C13	C15	1.531269
C14	C16	1.534139
C14	H41	1.092786
C14	H40	1.094795
C15	C17	1.531354
C15	H43	1.094165
C15	H42	1.094107
C16	C18	1.529460
C16	H45	1.094414
C16	H44	1.094899
C17	H47	1.093323
C17	H46	1.093985
C17	C18	1.528332
C18	H48	1.090877
C18	H49	1.094065
C19	H51	1.090734
C19	H50	1.090315
C19	H52	1.089562
C20	H53	1.089541
C20	H55	1.090293
C20	H54	1.090822

Total SCF energy

	Value	Units
Total Energy	-837.05751971	Eh
Nuclear Repulsion	1739.43967349	Eh
Electronic Energy	-2576.49719320	Eh
One Electron Energy	-4588.82212598	Eh
Two Electron Energy	2012.32493278	Eh
Potential Energy	-1669.88586729	Eh
Kinetic Energy	832.82834759	Eh
Virial Ratio	2.00507808
Dispersion correction	-0.029441451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.99234	-12.47267	0.51967
y	-1.29076	1.36485	0.07410
z	0.73369	-0.90127	-0.16758
μ [Debye]			1.40059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05751971	Eh
Final Single Point Energy	-837.08696116
Nuclear Repulsion	1739.43967349	Eh
Dispersion correction	-0.029441451	Eh

Report data

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