prothiocarb_CONF79_water

Title:	prothiocarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397787
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_CONF79_water
S	-2.513150	-0.480356	-1.087030
O	-1.229896	-0.860751	1.201489
N	3.181583	1.083547	0.551001
N	-0.189056	-1.589112	-0.680248
C	2.208552	-1.085413	-0.211682
C	1.992404	0.242749	0.497417
C	1.039921	-2.049539	-0.059491
C	2.897550	2.261798	1.346657
C	3.601722	1.492638	-0.775062
C	-1.189618	-1.007339	-0.008522
C	-3.612471	0.361057	0.084917
C	-3.136101	1.742487	0.483426
H	2.402585	-0.936570	-1.276890
H	3.090662	-1.580982	0.201331
H	1.684647	0.040846	1.526982
H	1.155124	0.782790	0.022971
H	0.842525	-2.252629	0.991885
H	1.302013	-3.003384	-0.517576
H	2.603803	1.976166	2.357457
H	2.092025	2.884556	0.928797
H	3.788143	2.886025	1.427112
H	4.468879	2.149612	-0.701230
H	2.819908	2.035399	-1.328389
H	3.902290	0.636522	-1.377668
H	-0.212835	-1.590160	-1.689658
H	-4.567441	0.418763	-0.438792
H	-3.763987	-0.285571	0.947987
H	-2.175817	1.709935	0.995407
H	-3.037512	2.392999	-0.384774
H	-3.859538	2.197161	1.162139

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	C10	1.786793
S1	C11	1.813820
O2	C10	1.219523
N3	C9	1.449936
N3	C6	1.457381
N3	C8	1.449834
N4	C7	1.451798
N4	H25	1.009691
N4	C10	1.338208
C5	H14	1.092834
C5	H13	1.092919
C5	C6	1.521038
C5	C7	1.522629
C6	H15	1.093382
C6	H16	1.103531
C7	H18	1.090117
C7	H17	1.088854
C8	H21	1.090545
C8	H19	1.090683
C8	H20	1.100593
C9	H23	1.100906
C9	H22	1.090425
C9	H24	1.089224
C11	H27	1.089025
C11	C12	1.514624
C11	H26	1.090674
C12	H28	1.088728
C12	H30	1.091211
C12	H29	1.089338

Solvation input


CPCM Dielectric	-0.02570259Eh
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	-898.70621116	Eh
Nuclear Repulsion	845.78372257	Eh
Electronic Energy	-1744.48993372	Eh
One Electron Energy	-2908.28178298	Eh
Two Electron Energy	1163.79184926	Eh
Potential Energy	-1794.36733860	Eh
Kinetic Energy	895.66112744	Eh
Virial Ratio	2.00339982
Dispersion correction	-0.011080070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.83430	-11.63489	0.19941
y	10.00694	-9.94116	0.06578
z	2.56533	-3.94396	-1.37863
μ [Debye]			3.54462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70621116	Eh
Final Single Point Energy	-898.71729123
CPCM Dielectric	-0.02570259	Eh
Nuclear Repulsion	845.78372257	Eh
Dispersion correction	-0.011080070	Eh

Report data

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