vernolate_CONF102_gas

Title:	vernolate_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365660
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_CONF102_gas
S	-1.055272	-1.361574	0.961546
O	-0.962060	1.271669	0.731957
N	1.052902	0.256471	0.689839
C	1.886580	-0.929570	0.724172
C	1.718445	1.544086	0.548240
C	2.495085	-1.306335	-0.623525
C	1.673696	2.137169	-0.855723
C	-0.298495	0.261452	0.768909
C	1.466025	-1.590248	-1.706330
C	2.428424	3.456890	-0.921701
C	-2.813184	-0.920497	0.923077
C	-3.468902	-1.161566	-0.429800
C	-2.904178	-0.315544	-1.559176
H	1.313745	-1.770850	1.114324
H	2.686430	-0.758181	1.450515
H	2.758688	1.400516	0.851973
H	1.281744	2.252674	1.254829
H	3.177662	-0.517653	-0.952741
H	3.120003	-2.189137	-0.463766
H	2.102048	1.431036	-1.571009
H	0.634005	2.289658	-1.147893
H	1.952319	-1.865665	-2.642038
H	0.800605	-2.405050	-1.421213
H	0.842615	-0.717911	-1.905438
H	2.390176	3.884087	-1.923189
H	2.003339	4.191795	-0.236418
H	3.480643	3.331966	-0.659162
H	-2.901259	0.121245	1.230930
H	-3.283581	-1.534896	1.691700
H	-3.393804	-2.221047	-0.687167
H	-4.536864	-0.952862	-0.313891
H	-1.856688	-0.555014	-1.745336
H	-3.450731	-0.494387	-2.485144
H	-2.964950	0.747764	-1.329707

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	1.812811
S1	C8	1.801120
O2	C8	1.209224
N3	C8	1.353717
N3	C4	1.450135
N3	C5	1.456348
C4	H15	1.093942
C4	H14	1.090005
C4	C6	1.525948
C5	H17	1.091821
C5	H16	1.093148
C5	C7	1.524750
C6	H19	1.093337
C6	H18	1.093761
C6	C9	1.520539
C7	H20	1.092586
C7	C10	1.521720
C7	H21	1.090676
C9	H22	1.089902
C9	H23	1.089944
C9	H24	1.090530
C10	H25	1.089467
C10	H26	1.091052
C10	H27	1.091649
C11	H29	1.090661
C11	C12	1.522615
C11	H28	1.089843
C12	H31	1.094319
C12	H30	1.092876
C12	C13	1.519920
C13	H32	1.090521
C13	H34	1.089483
C13	H33	1.090010

Total SCF energy

	Value	Units
Total Energy	-921.97766960	Eh
Nuclear Repulsion	999.78841662	Eh
Electronic Energy	-1921.76608622	Eh
One Electron Energy	-3245.28166986	Eh
Two Electron Energy	1323.51558364	Eh
Potential Energy	-1840.75767110	Eh
Kinetic Energy	918.78000150	Eh
Virial Ratio	2.00348034
Dispersion correction	-0.015439067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99568	-5.29226	0.70342
y	3.68436	-4.09357	-0.40921
z	-11.41965	11.23012	-0.18953
μ [Debye]			2.12386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9776696	Eh
Final Single Point Energy	-921.99310867
Nuclear Repulsion	999.78841662	Eh
Dispersion correction	-0.015439067	Eh

Report data

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