vernolate_CONF81_gas

Title:	vernolate_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365623
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF81_gas
S	-0.978577	-1.463049	0.101652
O	-0.916527	1.152664	-0.217996
N	0.988768	0.274793	0.618293
C	1.772302	-0.843642	1.105786
C	1.598610	1.596940	0.656069
C	2.916042	-1.257487	0.185261
C	2.094501	2.108143	-0.692261
C	-0.279511	0.192704	0.150862
C	2.464584	-1.703920	-1.195798
C	2.713444	3.492631	-0.566258
C	-2.635253	-1.069209	-0.513571
C	-3.589848	-0.567602	0.557453
C	-4.972418	-0.286837	-0.015826
H	1.117960	-1.697432	1.283839
H	2.174612	-0.571914	2.086456
H	2.434983	1.543979	1.357723
H	0.883771	2.309182	1.073289
H	3.633660	-0.436550	0.098036
H	3.454751	-2.069450	0.681277
H	2.827695	1.411153	-1.105818
H	1.259355	2.140122	-1.392718
H	1.776850	-2.547513	-1.136129
H	1.950593	-0.903836	-1.728642
H	3.316428	-2.008881	-1.803372
H	1.990499	4.216902	-0.188228
H	3.566933	3.492245	0.114351
H	3.065751	3.856138	-1.530966
H	-2.995671	-2.005248	-0.946167
H	-2.538131	-0.349446	-1.326227
H	-3.659333	-1.308303	1.357113
H	-3.184016	0.341109	1.002406
H	-5.412950	-1.181233	-0.459747
H	-5.654515	0.064822	0.758071
H	-4.930727	0.480498	-0.789905

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.810576
S1	C8	1.797952
O2	C8	1.209698
N3	C5	1.456505
N3	C8	1.354165
N3	C4	1.449990
C4	C6	1.525377
C4	H15	1.094259
C4	H14	1.090332
C5	H16	1.092997
C5	C7	1.524871
C5	H17	1.091951
C6	H18	1.093856
C6	H19	1.093400
C6	C9	1.520013
C7	C10	1.521767
C7	H20	1.092885
C7	H21	1.090473
C9	H24	1.089856
C9	H23	1.090066
C9	H22	1.090040
C10	H26	1.091637
C10	H25	1.090928
C10	H27	1.089458
C11	H29	1.089909
C11	H28	1.092341
C11	C12	1.519853
C12	C13	1.522819
C12	H30	1.092210
C12	H31	1.090155
C13	H34	1.090752
C13	H33	1.089879
C13	H32	1.091365

Total SCF energy

	Value	Units
Total Energy	-921.97913581	Eh
Nuclear Repulsion	977.30228412	Eh
Electronic Energy	-1899.28141994	Eh
One Electron Energy	-3200.30391924	Eh
Two Electron Energy	1301.02249931	Eh
Potential Energy	-1840.75778695	Eh
Kinetic Energy	918.77865114	Eh
Virial Ratio	2.00348341
Dispersion correction	-0.014188289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98382	-4.28998	0.69384
y	4.52661	-4.85576	-0.32916
z	-2.61901	2.88835	0.26933
μ [Debye]			2.06855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97913581	Eh
Final Single Point Energy	-921.9933241
Nuclear Repulsion	977.30228412	Eh
Dispersion correction	-0.014188289	Eh

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