dodemorph_cis_CONF31_gas

Title:	dodemorph_cis_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438132
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_gas
O	-4.545022	0.253862	0.423990
N	-1.935445	-0.175778	-0.536014
C	-0.486099	-0.113513	-0.707604
C	0.043757	-1.523231	-1.013483
C	0.254520	0.641222	0.424603
C	-2.398475	-0.811812	0.678350
C	-2.599664	1.093820	-0.725131
C	-3.910384	-0.987187	0.629243
C	-4.109924	0.898849	-0.750519
C	1.496828	-1.640991	-1.491016
C	1.258058	1.663209	-0.112117
C	2.518356	-1.648463	-0.362462
C	2.216844	2.249360	0.927755
C	3.980792	-1.788891	-0.775937
C	3.396243	1.348187	1.307064
C	4.931509	-1.404150	0.368247
C	4.366014	1.132125	0.145916
C	5.424964	0.047511	0.333576
C	-4.456029	-1.579235	1.911358
C	-4.852924	2.213519	-0.861118
H	-0.341683	0.466850	-1.628197
H	-0.617364	-1.929386	-1.782217
H	-0.078405	-2.170482	-0.138396
H	0.734566	-0.064435	1.107371
H	-0.468985	1.181861	1.042824
H	-2.139508	-0.240276	1.587836
H	-1.939807	-1.797356	0.778721
H	-2.282845	1.520771	-1.681005
H	-2.350826	1.834197	0.057657
H	-4.138326	-1.661403	-0.212449
H	-4.346312	0.270204	-1.624512
H	1.728716	-0.836578	-2.198256
H	1.594777	-2.568773	-2.062795
H	0.687196	2.477843	-0.568081
H	1.828543	1.226550	-0.936606
H	2.273152	-2.456274	0.336123
H	2.414586	-0.734235	0.212291
H	1.652640	2.511612	1.828112
H	2.619022	3.192340	0.544245
H	4.186087	-1.167825	-1.654947
H	4.170143	-2.817299	-1.094505
H	3.028046	0.394454	1.695385
H	3.938175	1.805573	2.140069
H	5.814907	-2.046948	0.352806
H	4.440794	-1.613424	1.324322
H	4.876653	2.080746	-0.047228
H	3.812697	0.919986	-0.773104
H	5.999512	0.246843	1.243668
H	6.137611	0.139215	-0.491985
H	-4.231648	-0.940006	2.766319
H	-5.537407	-1.700018	1.854425
H	-4.018340	-2.560588	2.096595
H	-5.930065	2.051010	-0.885474
H	-4.627692	2.865816	-0.016472
H	-4.572813	2.734926	-1.776879

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	1.408826
O1	C8	1.408935
N2	C3	1.460796
N2	C6	1.446933
N2	C7	1.445279
C3	C5	1.549204
C3	H21	1.097802
C3	C4	1.536754
C4	H22	1.092243
C4	H23	1.095278
C4	C10	1.534054
C5	H25	1.094508
C5	C11	1.529580
C5	H24	1.092963
C6	H26	1.104935
C6	H27	1.091672
C6	C8	1.522838
C7	C9	1.523005
C7	H29	1.105819
C7	H28	1.093781
C8	H30	1.102257
C8	C19	1.513958
C9	H31	1.102242
C9	C20	1.514146
C10	C12	1.522238
C10	H32	1.095920
C10	H33	1.094214
C11	H34	1.094265
C11	H35	1.093575
C11	C13	1.531071
C12	H37	1.084860
C12	H36	1.095767
C12	C14	1.526237
C13	H39	1.094549
C13	C15	1.531982
C13	H38	1.094415
C14	H40	1.095686
C14	H41	1.093143
C14	C16	1.536569
C15	H43	1.093979
C15	H42	1.093604
C15	C17	1.528203
C16	C18	1.533630
C16	H45	1.094841
C16	H44	1.092621
C17	C18	1.527409
C17	H46	1.094504
C17	H47	1.093508
C18	H49	1.094453
C18	H48	1.094580
C19	H52	1.090384
C19	H50	1.090834
C19	H51	1.089591
C20	H55	1.090388
C20	H53	1.089603
C20	H54	1.090710

Total SCF energy

	Value	Units
Total Energy	-837.05725708	Eh
Nuclear Repulsion	1727.00730687	Eh
Electronic Energy	-2564.06456394	Eh
One Electron Energy	-4563.93728728	Eh
Two Electron Energy	1999.87272334	Eh
Potential Energy	-1669.87794838	Eh
Kinetic Energy	832.82069131	Eh
Virial Ratio	2.00508701
Dispersion correction	-0.028887650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40246	-12.87810	0.52436
y	0.61507	-0.63245	-0.01737
z	1.33578	-1.45656	-0.12078
μ [Debye]			1.36843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05725708	Eh
Final Single Point Energy	-837.08614473
Nuclear Repulsion	1727.00730687	Eh
Dispersion correction	-0.028887650	Eh

Report data

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