vernolate_CONF2_gas

Title:	vernolate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365643
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_CONF2_gas
S	-0.891868	-1.016135	0.772105
O	-0.953978	1.285671	-0.510314
N	1.118945	0.406968	-0.228778
C	1.973567	-0.660618	0.251352
C	1.763373	1.494287	-0.948545
C	2.169127	-1.792175	-0.751567
C	2.439325	2.512508	-0.035679
C	-0.228367	0.411418	-0.096464
C	3.099659	-2.866154	-0.208744
C	1.486952	3.197897	0.931827
C	-2.652255	-0.594344	0.738400
C	-3.343208	-0.931287	-0.572615
C	-4.823027	-0.574145	-0.527785
H	1.587799	-1.055008	1.194645
H	2.942365	-0.219887	0.500820
H	1.017331	1.988941	-1.567821
H	2.502557	1.060963	-1.628729
H	1.197723	-2.226913	-0.996072
H	2.572451	-1.385833	-1.683278
H	3.251374	2.035203	0.521467
H	2.919530	3.257265	-0.676394
H	3.241768	-3.669079	-0.931042
H	4.084916	-2.461016	0.028830
H	2.699469	-3.313440	0.702447
H	0.667741	3.687399	0.405591
H	1.047179	2.487337	1.631605
H	2.008859	3.953630	1.519038
H	-2.757996	0.463025	0.980711
H	-3.087084	-1.163955	1.562769
H	-2.857674	-0.388445	-1.383750
H	-3.219716	-1.995668	-0.784636
H	-5.314278	-0.817459	-1.469748
H	-5.344115	-1.115597	0.263806
H	-4.966205	0.492380	-0.349024

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	1.810526
S1	C8	1.797930
O2	C8	1.209174
N3	C8	1.353801
N3	C5	1.454515
N3	C4	1.449360
C4	H15	1.093182
C4	H14	1.092777
C4	C6	1.524635
C5	C7	1.525454
C5	H17	1.093989
C5	H16	1.088469
C6	H18	1.091973
C6	C9	1.521176
C6	H19	1.093558
C7	H20	1.094374
C7	C10	1.520803
C7	H21	1.093515
C9	H23	1.091471
C9	H22	1.089311
C9	H24	1.091094
C10	H27	1.090108
C10	H25	1.089790
C10	H26	1.089947
C11	H29	1.092299
C11	C12	1.519772
C11	H28	1.089920
C12	H30	1.090120
C12	H31	1.092296
C12	C13	1.522966
C13	H33	1.091476
C13	H32	1.089873
C13	H34	1.090840

Total SCF energy

	Value	Units
Total Energy	-921.97994826	Eh
Nuclear Repulsion	974.59935705	Eh
Electronic Energy	-1896.57930531	Eh
One Electron Energy	-3194.89186373	Eh
Two Electron Energy	1298.31255842	Eh
Potential Energy	-1840.76091661	Eh
Kinetic Energy	918.78096836	Eh
Virial Ratio	2.00348177
Dispersion correction	-0.013657227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07972	-3.33200	0.74773
y	0.10733	-0.48971	-0.38238
z	-1.72306	1.74738	0.02432
μ [Debye]			2.13557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97994826	Eh
Final Single Point Energy	-921.99360548
Nuclear Repulsion	974.59935705	Eh
Dispersion correction	-0.013657227	Eh

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