prothiocarb_CONF73_water

Title:	prothiocarb_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397789
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_CONF73_water
S	-2.244091	0.233568	1.129957
O	-1.262318	-0.414221	-1.245755
N	3.448642	0.876093	-0.441498
N	-0.261981	-1.362051	0.558542
C	2.174878	-1.205874	0.094458
C	2.156121	0.203163	-0.478621
C	0.870580	-1.959080	-0.127358
C	3.892425	1.092068	0.922298
C	3.337304	2.155782	-1.113715
C	-1.162660	-0.573851	-0.041032
C	-3.501390	0.929237	0.023148
C	-4.515474	-0.087592	-0.458401
H	2.971029	-1.785918	-0.378837
H	2.391136	-1.192059	1.165851
H	1.391630	0.804716	0.043338
H	1.842225	0.147557	-1.525060
H	0.979175	-2.981984	0.234174
H	0.638007	-2.026105	-1.188877
H	4.077470	0.148294	1.433493
H	3.172390	1.665776	1.525985
H	4.833931	1.641930	0.921739
H	2.608716	2.832806	-0.641641
H	3.032326	2.014822	-2.151566
H	4.302169	2.664042	-1.120623
H	-0.245776	-1.402376	1.567418
H	-3.984149	1.706708	0.616167
H	-3.000019	1.429943	-0.803367
H	-4.047995	-0.885309	-1.033969
H	-5.051218	-0.538097	0.376098
H	-5.248560	0.400224	-1.102774

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	1.813776
S1	C10	1.786794
O2	C10	1.219332
N3	C8	1.450354
N3	C6	1.457677
N3	C9	1.449785
N4	C10	1.338645
N4	H25	1.009812
N4	C7	1.452445
C5	H13	1.092847
C5	H14	1.093088
C5	C6	1.521235
C5	C7	1.522404
C6	H15	1.103972
C6	H16	1.093918
C7	H18	1.088763
C7	H17	1.090335
C8	H21	1.090313
C8	H20	1.100922
C8	H19	1.089161
C9	H22	1.100934
C9	H24	1.090569
C9	H23	1.090879
C11	C12	1.514661
C11	H26	1.090499
C11	H27	1.088672
C12	H29	1.089204
C12	H30	1.091144
C12	H28	1.089113

Solvation input


CPCM Dielectric	-0.02578705Eh
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	-898.70616845	Eh
Nuclear Repulsion	840.71890735	Eh
Electronic Energy	-1739.42507580	Eh
One Electron Energy	-2898.12517935	Eh
Two Electron Energy	1158.70010355	Eh
Potential Energy	-1794.36529055	Eh
Kinetic Energy	895.65912211	Eh
Virial Ratio	2.00340202
Dispersion correction	-0.010890996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86316	-9.73391	0.12924
y	3.86414	-4.06950	-0.20536
z	-2.13559	3.49236	1.35677
μ [Debye]			3.50335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70616845	Eh
Final Single Point Energy	-898.71705944
CPCM Dielectric	-0.02578705	Eh
Nuclear Repulsion	840.71890735	Eh
Dispersion correction	-0.010890996	Eh

Report data

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