vernolate_CONF178_water

Title:	vernolate_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365557
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_CONF178_water
S	-1.384993	0.850800	0.995609
O	-0.325113	-1.561996	0.906312
N	1.173460	0.130931	0.790075
C	2.300936	-0.800477	0.753920
C	1.489723	1.553537	0.753376
C	2.759051	-1.258822	-0.627171
C	1.918665	2.085818	-0.608181
C	-0.072444	-0.366831	0.869512
C	1.756629	-2.066135	-1.435703
C	0.906743	1.858659	-1.717828
C	-2.867129	-0.191781	0.896228
C	-3.459802	-0.269867	-0.502489
C	-2.549086	-0.888831	-1.548973
H	2.062567	-1.667398	1.369902
H	3.133404	-0.295332	1.246335
H	2.288766	1.728301	1.477073
H	0.638832	2.129674	1.114974
H	3.093647	-0.400883	-1.212885
H	3.651517	-1.868040	-0.458669
H	2.093852	3.157271	-0.482202
H	2.883758	1.658516	-0.887275
H	2.208171	-2.384935	-2.376224
H	1.438121	-2.963855	-0.904738
H	0.865514	-1.490310	-1.688507
H	0.709470	0.797451	-1.876766
H	-0.045125	2.342512	-1.496381
H	1.273420	2.263847	-2.661554
H	-3.580800	0.267919	1.581364
H	-2.630512	-1.177336	1.295206
H	-4.381388	-0.854021	-0.425767
H	-3.759827	0.731098	-0.821693
H	-2.253438	-1.903225	-1.279091
H	-3.056872	-0.939492	-2.512701
H	-1.642369	-0.298269	-1.692506

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	1.814822
S1	C8	1.794801
O2	C8	1.222136
N3	C5	1.457799
N3	C4	1.462884
N3	C8	1.344007
C4	H15	1.091168
C4	C6	1.525569
C4	H14	1.089865
C5	H16	1.092131
C5	C7	1.523533
C5	H17	1.089359
C6	H19	1.093634
C6	H18	1.091364
C6	C9	1.519976
C7	C10	1.518850
C7	H20	1.092965
C7	H21	1.091735
C9	H22	1.090919
C9	H23	1.090538
C9	H24	1.090674
C10	H27	1.090527
C10	H26	1.090507
C10	H25	1.091027
C11	H28	1.090900
C11	C12	1.521107
C11	H29	1.089261
C12	H31	1.092629
C12	H30	1.093820
C12	C13	1.519095
C13	H34	1.091559
C13	H32	1.090522
C13	H33	1.090498

Solvation input


CPCM Dielectric	-0.02016276Eh
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	-921.98129137	Eh
Nuclear Repulsion	1017.71662151	Eh
Electronic Energy	-1939.69791289	Eh
One Electron Energy	-3281.65533287	Eh
Two Electron Energy	1341.95741998	Eh
Potential Energy	-1840.73966926	Eh
Kinetic Energy	918.75837788	Eh
Virial Ratio	2.00350790
Dispersion correction	-0.016926548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90924	-4.06614	0.84310
y	-1.02555	2.25409	1.22854
z	-12.56250	12.26634	-0.29616
μ [Debye]			3.86139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98129137	Eh
Final Single Point Energy	-921.99821792
CPCM Dielectric	-0.02016276	Eh
Nuclear Repulsion	1017.71662151	Eh
Dispersion correction	-0.016926548	Eh

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