prothiocarb_CONF91_water

Title:	prothiocarb_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397784
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_CONF91_water
S	-2.900468	-1.210074	-0.347648
O	-1.109710	0.741755	-0.460931
N	3.315174	1.001745	-0.171476
N	-0.306929	-1.370405	-0.612740
C	1.737287	-0.759883	0.659207
C	3.165334	-0.244730	0.565861
C	1.091471	-0.988956	-0.700512
C	4.715990	1.367293	-0.218008
C	2.547204	2.071209	0.433630
C	-1.282568	-0.466852	-0.470077
C	-3.930277	0.247195	-0.024211
C	-3.856651	0.742626	1.405099
H	1.763628	-1.703762	1.209335
H	1.120938	-0.081615	1.253661
H	3.783218	-1.001461	0.073659
H	3.560296	-0.146879	1.591896
H	1.611984	-1.786404	-1.231494
H	1.169412	-0.100056	-1.323664
H	4.849200	2.281628	-0.797905
H	5.297205	0.582056	-0.703885
H	5.154920	1.537774	0.777556
H	1.476896	1.879171	0.365037
H	2.735378	3.005178	-0.096703
H	2.792827	2.235825	1.494302
H	-0.520377	-2.352866	-0.530507
H	-3.669338	1.024313	-0.741092
H	-4.942623	-0.078587	-0.267912
H	-4.184406	-0.023063	2.107218
H	-2.847628	1.046650	1.678746
H	-4.508607	1.609152	1.527376

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	1.784648
S1	C11	1.813491
O2	C10	1.220940
N3	C9	1.449029
N3	C8	1.448474
N3	C6	1.455959
N4	H25	1.008738
N4	C7	1.452147
N4	C10	1.337398
C5	C6	1.520991
C5	H13	1.092814
C5	H14	1.092387
C5	C7	1.522626
C6	H16	1.103774
C6	H15	1.093931
C7	H18	1.088364
C7	H17	1.090321
C8	H19	1.090887
C8	H21	1.101304
C8	H20	1.091093
C9	H22	1.089561
C9	H24	1.101115
C9	H23	1.090395
C11	H27	1.091040
C11	C12	1.514530
C11	H26	1.089000
C12	H28	1.089346
C12	H29	1.088779
C12	H30	1.091268

Solvation input


CPCM Dielectric	-0.02472321Eh
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	-898.70538032	Eh
Nuclear Repulsion	836.68075666	Eh
Electronic Energy	-1735.38613698	Eh
One Electron Energy	-2890.37688754	Eh
Two Electron Energy	1154.99075056	Eh
Potential Energy	-1794.36579662	Eh
Kinetic Energy	895.66041630	Eh
Virial Ratio	2.00339969
Dispersion correction	-0.010978036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13647	-13.73729	0.39918
y	7.52216	-8.73319	-1.21103
z	6.27703	-5.70049	0.57654
μ [Debye]			3.55701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70538032	Eh
Final Single Point Energy	-898.71635836
CPCM Dielectric	-0.02472321	Eh
Nuclear Repulsion	836.68075666	Eh
Dispersion correction	-0.010978036	Eh

Report data

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