vernolate_CONF7_water

Title:	vernolate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365531
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_CONF7_water
S	-1.008701	-1.191769	0.132260
O	-0.681227	1.094573	1.403541
N	1.135541	0.358977	0.262647
C	1.782801	-0.644507	-0.568384
C	1.947088	1.509806	0.643878
C	2.426269	-1.774601	0.224283
C	2.037083	2.574519	-0.443112
C	-0.134829	0.270350	0.685161
C	3.103632	-2.775012	-0.698226
C	0.699477	3.175696	-0.846419
C	-2.664745	-0.860381	0.791777
C	-3.477774	0.130176	-0.026816
C	-3.819432	-0.373562	-1.418907
H	2.544062	-0.133847	-1.160598
H	1.071982	-1.043757	-1.295428
H	2.947680	1.142301	0.878635
H	1.551543	1.939324	1.562300
H	3.157117	-1.355595	0.920683
H	1.668700	-2.278898	0.828598
H	2.696924	3.360441	-0.067174
H	2.535169	2.158931	-1.323371
H	2.387978	-3.225266	-1.388238
H	3.883628	-2.299397	-1.295144
H	3.568046	-3.581969	-0.132057
H	0.185800	3.623440	0.005240
H	0.840985	3.957288	-1.593207
H	0.033454	2.430685	-1.284590
H	-2.572704	-0.550780	1.831526
H	-3.149353	-1.838541	0.794369
H	-4.399890	0.328246	0.526406
H	-2.949259	1.082840	-0.090040
H	-2.920975	-0.579495	-2.002501
H	-4.404462	-1.293838	-1.372586
H	-4.405017	0.363970	-1.967956

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	1.790850
S1	C11	1.813081
O2	C8	1.222278
N3	C5	1.458888
N3	C4	1.454833
N3	C8	1.341720
C4	H15	1.092363
C4	H14	1.091334
C4	C6	1.522985
C5	H16	1.091492
C5	H17	1.088320
C5	C7	1.524224
C6	H18	1.093013
C6	H19	1.092439
C6	C9	1.520087
C7	H21	1.093462
C7	H20	1.092883
C7	C10	1.520941
C9	H24	1.089682
C9	H23	1.091290
C9	H22	1.091332
C10	H26	1.090231
C10	H27	1.091156
C10	H25	1.090716
C11	H28	1.088762
C11	H29	1.091627
C11	C12	1.520629
C12	C13	1.519342
C12	H31	1.091281
C12	H30	1.093428
C13	H33	1.091473
C13	H32	1.090970
C13	H34	1.090100

Solvation input


CPCM Dielectric	-0.02052133Eh
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	-921.98488474	Eh
Nuclear Repulsion	985.79970340	Eh
Electronic Energy	-1907.78458814	Eh
One Electron Energy	-3217.70196636	Eh
Two Electron Energy	1309.91737822	Eh
Potential Energy	-1840.75104405	Eh
Kinetic Energy	918.76615931	Eh
Virial Ratio	2.00350331
Dispersion correction	-0.014081097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05316	-2.97893	1.07423
y	1.99072	-2.53649	-0.54577
z	-7.40544	6.54220	-0.86324
μ [Debye]			3.76755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98488474	Eh
Final Single Point Energy	-921.99896583
CPCM Dielectric	-0.02052133	Eh
Nuclear Repulsion	985.7997034	Eh
Dispersion correction	-0.014081097	Eh

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