prothiocarb_CONF65_water

Title:	prothiocarb_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397791
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF65_water
S	-2.940056	0.872686	0.532229
O	-1.450749	-1.288813	0.132188
N	3.865669	0.029181	-0.495356
N	-0.465876	0.709964	-0.278266
C	1.690022	0.040509	0.751358
C	3.043132	-0.614584	0.517844
C	0.870909	0.197224	-0.521477
C	4.187507	1.392360	-0.125971
C	5.084653	-0.730154	-0.684014
C	-1.486517	-0.070307	0.093032
C	-4.197032	-0.433279	0.608003
C	-4.679966	-0.885497	-0.754522
H	1.143515	-0.588848	1.458172
H	1.803821	1.013074	1.235773
H	2.878578	-1.649377	0.204119
H	3.572495	-0.667323	1.484701
H	0.795011	-0.755334	-1.046317
H	1.351879	0.892514	-1.205831
H	4.838839	1.836573	-0.879676
H	4.702358	1.468822	0.844575
H	3.291636	2.011050	-0.074660
H	4.851479	-1.748952	-0.996491
H	5.703131	-0.794617	0.224285
H	5.694699	-0.277292	-1.466495
H	-0.578696	1.712168	-0.257520
H	-3.808973	-1.261091	1.199670
H	-5.012859	0.009102	1.180230
H	-5.457323	-1.642253	-0.638535
H	-5.102767	-0.056104	-1.320107
H	-3.875704	-1.323546	-1.343901

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	1.814187
S1	C10	1.787430
O2	C10	1.219660
N3	C8	1.448545
N3	C9	1.448483
N3	C6	1.455189
N4	H25	1.008748
N4	C7	1.452256
N4	C10	1.337308
C5	H14	1.092470
C5	C6	1.521375
C5	C7	1.521714
C5	H13	1.092861
C6	H15	1.093754
C6	H16	1.103548
C7	H18	1.087704
C7	H17	1.090222
C8	H19	1.090702
C8	H21	1.089952
C8	H20	1.101307
C9	H24	1.090650
C9	H22	1.090853
C9	H23	1.100762
C11	H27	1.090284
C11	H26	1.089005
C11	C12	1.514662
C12	H28	1.091062
C12	H30	1.089078
C12	H29	1.089284

Solvation input


CPCM Dielectric	-0.02499508Eh
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	-898.70543867	Eh
Nuclear Repulsion	820.92388239	Eh
Electronic Energy	-1719.62932106	Eh
One Electron Energy	-2858.54146422	Eh
Two Electron Energy	1138.91214315	Eh
Potential Energy	-1794.36887816	Eh
Kinetic Energy	895.66343949	Eh
Virial Ratio	2.00339636
Dispersion correction	-0.010475042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72187	-15.14988	0.57199
y	-1.98143	3.19909	1.21766
z	-1.82104	1.95943	0.13840
μ [Debye]			3.43756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70543867	Eh
Final Single Point Energy	-898.71591371
CPCM Dielectric	-0.02499508	Eh
Nuclear Repulsion	820.92388239	Eh
Dispersion correction	-0.010475042	Eh

Report data

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