vernolate_CONF54_water

Title:	vernolate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365534
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_CONF54_water
S	-0.982502	-1.499805	0.013101
O	-0.747332	0.816926	1.261290
N	1.013203	0.259147	-0.037969
C	1.685325	-0.607583	-0.996298
C	1.697766	1.505914	0.292178
C	2.816397	-1.435008	-0.399105
C	1.260231	2.678898	-0.574259
C	-0.199486	0.039091	0.493511
C	2.375388	-2.460498	0.631553
C	2.018703	3.945988	-0.212432
C	-2.639684	-1.321419	0.730647
C	-3.680180	-0.803062	-0.249398
C	-3.433897	0.607425	-0.754493
H	2.083873	0.032158	-1.787150
H	0.958071	-1.257365	-1.483465
H	2.767270	1.333755	0.162580
H	1.552437	1.735519	1.347685
H	3.311807	-1.941046	-1.231079
H	3.566009	-0.769302	0.037030
H	1.428613	2.433492	-1.626264
H	0.186886	2.843355	-0.456956
H	1.676247	-3.180760	0.205889
H	3.234165	-3.017331	1.007936
H	1.889662	-1.996453	1.490276
H	3.094232	3.819394	-0.346570
H	1.705629	4.783653	-0.835460
H	1.846892	4.227986	0.827694
H	-2.571004	-0.697725	1.620350
H	-2.905933	-2.325030	1.063894
H	-3.752677	-1.491578	-1.094404
H	-4.646585	-0.844010	0.260849
H	-2.497611	0.679035	-1.309426
H	-4.233569	0.915973	-1.428041
H	-3.397646	1.326936	0.063491

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	1.792236
S1	C11	1.814648
O2	C8	1.222558
N3	C8	1.342204
N3	C5	1.460155
N3	C4	1.456490
C4	H14	1.092500
C4	C6	1.523350
C4	H15	1.090159
C5	H16	1.090996
C5	H17	1.089924
C5	C7	1.522512
C6	H18	1.092560
C6	H19	1.093296
C6	C9	1.519334
C7	H20	1.093294
C7	H21	1.092188
C7	C10	1.520433
C9	H22	1.090305
C9	H23	1.090516
C9	H24	1.090263
C10	H25	1.091229
C10	H26	1.089891
C10	H27	1.091285
C11	H28	1.088707
C11	H29	1.090494
C11	C12	1.520465
C12	H31	1.093603
C12	H30	1.092403
C12	C13	1.518305
C13	H32	1.090738
C13	H33	1.090112
C13	H34	1.090004

Solvation input


CPCM Dielectric	-0.02029226Eh
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	-921.98380897	Eh
Nuclear Repulsion	987.53257495	Eh
Electronic Energy	-1909.51638392	Eh
One Electron Energy	-3221.24244371	Eh
Two Electron Energy	1311.72605979	Eh
Potential Energy	-1840.74964254	Eh
Kinetic Energy	918.76583357	Eh
Virial Ratio	2.00350250
Dispersion correction	-0.014374427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09850	-4.13017	0.96833
y	6.15233	-6.59787	-0.44554
z	-3.66918	2.59658	-1.07260
μ [Debye]			3.84361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98380897	Eh
Final Single Point Energy	-921.9981834
CPCM Dielectric	-0.02029226	Eh
Nuclear Repulsion	987.53257495	Eh
Dispersion correction	-0.014374427	Eh

Report data

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