vernolate_CONF1_water

Title:	vernolate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365574
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_CONF1_water
S	-0.882623	-1.280954	-0.133435
O	-0.796182	1.002299	1.179471
N	1.171075	0.347935	0.258104
C	1.953544	-0.631204	-0.480863
C	1.891982	1.519322	0.745769
C	2.526518	-1.737036	0.395156
C	2.100198	2.587417	-0.320647
C	-0.135558	0.206741	0.527460
C	3.346827	-2.720591	-0.422833
C	0.812202	3.155474	-0.895191
C	-2.615975	-1.009059	0.316892
C	-3.352020	-0.055994	-0.610252
C	-4.801383	0.120170	-0.181562
H	2.767118	-0.093926	-0.971154
H	1.356899	-1.052902	-1.292933
H	2.859883	1.178958	1.119091
H	1.360483	1.937655	1.598411
H	3.148183	-1.290807	1.175712
H	1.713765	-2.261868	0.902150
H	2.684389	3.388812	0.138623
H	2.720353	2.187472	-1.127536
H	3.759720	-3.508558	0.206682
H	2.738919	-3.197998	-1.193274
H	4.181804	-2.224677	-0.920743
H	1.029010	3.949592	-1.610149
H	0.232009	2.397837	-1.423855
H	0.176976	3.579044	-0.116062
H	-2.667381	-0.685620	1.356353
H	-3.063025	-2.003784	0.271756
H	-2.850962	0.913277	-0.622257
H	-3.310361	-0.442759	-1.630526
H	-4.869821	0.534138	0.825632
H	-5.327604	0.798490	-0.853490
H	-5.336485	-0.830800	-0.186407

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	1.791124
S1	C11	1.811417
O2	C8	1.222479
N3	C4	1.455006
N3	C5	1.459339
N3	C8	1.341558
C4	H14	1.091309
C4	H15	1.092370
C4	C6	1.522686
C5	H16	1.091810
C5	H17	1.088344
C5	C7	1.523622
C6	H18	1.093094
C6	H19	1.092272
C6	C9	1.519669
C7	H20	1.092905
C7	H21	1.093443
C7	C10	1.520435
C9	H22	1.089799
C9	H24	1.091344
C9	H23	1.091352
C10	H25	1.090318
C10	H26	1.090928
C10	H27	1.090855
C11	H28	1.089832
C11	H29	1.091498
C11	C12	1.519767
C12	H31	1.091917
C12	C13	1.521664
C12	H30	1.091187
C13	H34	1.091193
C13	H32	1.091097
C13	H33	1.090190

Solvation input


CPCM Dielectric	-0.02058839Eh
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	-921.98562894	Eh
Nuclear Repulsion	976.71035197	Eh
Electronic Energy	-1898.69598092	Eh
One Electron Energy	-3199.52297759	Eh
Two Electron Energy	1300.82699667	Eh
Potential Energy	-1840.74932417	Eh
Kinetic Energy	918.76369522	Eh
Virial Ratio	2.00350681
Dispersion correction	-0.013802606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17470	-1.95738	1.21732
y	3.08650	-3.59371	-0.50721
z	-4.32315	3.58473	-0.73843
μ [Debye]			3.84173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98562894	Eh
Final Single Point Energy	-921.99943155
CPCM Dielectric	-0.02058839	Eh
Nuclear Repulsion	976.71035197	Eh
Dispersion correction	-0.013802606	Eh

Report data

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