vernolate_CONF100_water

Title:	vernolate_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365572
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_CONF100_water
S	-1.145605	-1.156496	0.999450
O	-0.863509	1.441659	0.665604
N	1.079721	0.291207	0.743995
C	1.824900	-0.959752	0.757467
C	1.851103	1.520777	0.580110
C	2.399512	-1.358498	-0.595638
C	1.898184	2.085593	-0.835094
C	-0.259649	0.382531	0.758569
C	1.353981	-1.546778	-1.682454
C	2.753306	3.343040	-0.879359
C	-2.858272	-0.576916	0.860790
C	-3.338783	-0.403684	-0.571257
C	-3.406038	-1.710011	-1.344748
H	1.194707	-1.762891	1.138900
H	2.634204	-0.853667	1.482461
H	2.865542	1.298331	0.915248
H	1.463351	2.278138	1.264764
H	3.141978	-0.622004	-0.912385
H	2.949107	-2.290712	-0.444629
H	2.306316	1.340433	-1.520443
H	0.889632	2.313493	-1.183937
H	1.823543	-1.831015	-2.624574
H	0.638782	-2.326792	-1.418316
H	0.788572	-0.631628	-1.866346
H	2.789980	3.760158	-1.885692
H	2.359748	4.116032	-0.216779
H	3.779868	3.136397	-0.571444
H	-2.970047	0.336424	1.443102
H	-3.443431	-1.348137	1.366292
H	-4.334351	0.046823	-0.528799
H	-2.701570	0.312533	-1.093640
H	-3.777996	-1.547639	-2.356519
H	-2.424520	-2.179458	-1.427901
H	-4.074725	-2.421712	-0.856777

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	1.813386
S1	C8	1.792079
O2	C8	1.222719
N3	C8	1.342559
N3	C4	1.456150
N3	C5	1.460730
C4	H14	1.089801
C4	H15	1.091716
C4	C6	1.523178
C5	H17	1.092107
C5	C7	1.524479
C5	H16	1.091277
C6	H19	1.092649
C6	H18	1.092707
C6	C9	1.519787
C7	H20	1.091576
C7	C10	1.521304
C7	H21	1.091241
C9	H22	1.090353
C9	H23	1.090734
C9	H24	1.091331
C10	H27	1.091486
C10	H25	1.089972
C10	H26	1.091520
C11	H28	1.088931
C11	C12	1.520414
C11	H29	1.092120
C12	H31	1.091738
C12	H30	1.093579
C12	C13	1.519639
C13	H34	1.091685
C13	H32	1.090137
C13	H33	1.091179

Solvation input


CPCM Dielectric	-0.02014429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.98418425	Eh
Nuclear Repulsion	993.70508081	Eh
Electronic Energy	-1915.68926506	Eh
One Electron Energy	-3233.47863374	Eh
Two Electron Energy	1317.78936868	Eh
Potential Energy	-1840.74311016	Eh
Kinetic Energy	918.75892591	Eh
Virial Ratio	2.00351045
Dispersion correction	-0.014999971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83448	-4.67572	1.15876
y	1.05943	-1.96898	-0.90955
z	-11.22146	10.99394	-0.22752
μ [Debye]			3.78870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98418425	Eh
Final Single Point Energy	-921.99918422
CPCM Dielectric	-0.02014429	Eh
Nuclear Repulsion	993.70508081	Eh
Dispersion correction	-0.014999971	Eh

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