vernolate_CONF83_water

Title:	vernolate_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365527
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_CONF83_water
S	-1.184091	-0.559512	-0.892680
O	-0.984953	1.504982	0.740958
N	0.980351	0.531090	0.189955
C	1.722045	-0.544971	-0.452336
C	1.734038	1.475233	1.012490
C	1.853131	-1.788292	0.415070
C	2.007670	2.807874	0.329814
C	-0.355414	0.642584	0.145573
C	2.635442	-2.880576	-0.294415
C	2.838965	2.696984	-0.937861
C	-2.917580	-0.111670	-0.602568
C	-3.505686	-0.684234	0.676521
C	-3.593445	-2.199938	0.678060
H	2.713292	-0.158985	-0.692380
H	1.268054	-0.790722	-1.414589
H	2.677669	0.990926	1.266414
H	1.209821	1.638501	1.953984
H	2.351003	-1.521005	1.351234
H	0.858890	-2.154585	0.681544
H	1.063769	3.312708	0.113711
H	2.530600	3.437639	1.054606
H	2.140185	-3.187596	-1.217070
H	3.641134	-2.545772	-0.554517
H	2.736031	-3.764573	0.335165
H	3.038083	3.683513	-1.356561
H	3.802308	2.223150	-0.742321
H	2.334210	2.115859	-1.710419
H	-3.446875	-0.505266	-1.473823
H	-3.008855	0.972921	-0.640344
H	-2.932112	-0.337508	1.537560
H	-4.508378	-0.262655	0.787822
H	-4.188008	-2.561512	-0.162216
H	-2.607464	-2.660778	0.609667
H	-4.061734	-2.563171	1.593083

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	C8	1.791566
S1	C11	1.813756
O2	C8	1.222511
N3	C8	1.341145
N3	C4	1.456213
N3	C5	1.461511
C4	H15	1.091985
C4	H14	1.090494
C4	C6	1.521652
C5	H16	1.090628
C5	C7	1.522121
C5	H17	1.089895
C6	C9	1.519363
C6	H18	1.093491
C6	H19	1.092563
C7	H21	1.093336
C7	C10	1.519983
C7	H20	1.092020
C9	H24	1.089927
C9	H22	1.091253
C9	H23	1.091404
C10	H26	1.091231
C10	H25	1.090045
C10	H27	1.090564
C11	H29	1.089080
C11	C12	1.519792
C11	H28	1.092775
C12	H30	1.091144
C12	C13	1.518243
C12	H31	1.093393
C13	H34	1.090183
C13	H33	1.090509
C13	H32	1.091011

Solvation input


CPCM Dielectric	-0.02034167Eh
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	-921.98437617	Eh
Nuclear Repulsion	980.80549088	Eh
Electronic Energy	-1902.78986705	Eh
One Electron Energy	-3207.62455883	Eh
Two Electron Energy	1304.83469178	Eh
Potential Energy	-1840.75527315	Eh
Kinetic Energy	918.77089698	Eh
Virial Ratio	2.00349758
Dispersion correction	-0.013897444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48181	-6.33178	1.15003
y	-4.49016	3.67269	-0.81747
z	1.38504	-1.67542	-0.29038
μ [Debye]			3.66156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98437617	Eh
Final Single Point Energy	-921.99827361
CPCM Dielectric	-0.02034167	Eh
Nuclear Repulsion	980.80549088	Eh
Dispersion correction	-0.013897444	Eh

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