prothiocarb_CONF48_water

Title:	prothiocarb_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397795
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_CONF48_water
S	-2.567286	-0.953564	0.357984
O	-0.667435	-0.281816	-1.361350
N	2.333579	1.050046	-0.338865
N	-0.110019	-1.817969	0.217298
C	2.178944	-1.131918	0.880628
C	1.945384	0.371461	0.888611
C	1.305790	-1.920262	-0.088616
C	1.725955	2.363446	-0.394260
C	3.773632	1.170209	-0.436648
C	-0.940942	-0.959567	-0.385668
C	-3.300066	0.500417	-0.441062
C	-2.799914	1.815342	0.121597
H	3.223281	-1.364138	0.659612
H	2.001203	-1.504358	1.893007
H	2.469230	0.802588	1.757988
H	0.884065	0.563278	1.066713
H	1.580379	-2.974021	-0.041362
H	1.464304	-1.605131	-1.116606
H	2.024854	3.020040	0.437469
H	0.638298	2.280241	-0.373660
H	1.999434	2.866240	-1.322940
H	4.046566	1.660667	-1.371637
H	4.250172	0.190334	-0.439178
H	4.213413	1.753541	0.387130
H	-0.413029	-2.259297	1.073508
H	-3.140950	0.427611	-1.515821
H	-4.371685	0.390854	-0.271948
H	-3.007315	1.895058	1.187974
H	-1.727383	1.939132	-0.024817
H	-3.299941	2.645354	-0.379954

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	1.788309
S1	C11	1.813698
O2	C10	1.219060
N3	C8	1.448204
N3	C9	1.448362
N3	C6	1.455290
N4	C7	1.452089
N4	H25	1.009793
N4	C10	1.338228
C5	H14	1.093259
C5	C6	1.521434
C5	H13	1.092435
C5	C7	1.524243
C6	H15	1.102770
C6	H16	1.093120
C7	H18	1.086829
C7	H17	1.089973
C8	H19	1.101013
C8	H21	1.090889
C8	H20	1.091029
C9	H22	1.090526
C9	H24	1.101042
C9	H23	1.089611
C11	H26	1.088910
C11	C12	1.515178
C11	H27	1.090399
C12	H29	1.089534
C12	H28	1.089279
C12	H30	1.091101

Solvation input


CPCM Dielectric	-0.02933582Eh
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	-898.70403766	Eh
Nuclear Repulsion	870.18565267	Eh
Electronic Energy	-1768.88969034	Eh
One Electron Energy	-2957.57077504	Eh
Two Electron Energy	1188.68108471	Eh
Potential Energy	-1794.36899288	Eh
Kinetic Energy	895.66495522	Eh
Virial Ratio	2.00339310
Dispersion correction	-0.012492732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31277	-11.90740	0.40538
y	10.83708	-11.16609	-0.32901
z	2.24260	-0.67087	1.57172
μ [Debye]			4.20965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70403766	Eh
Final Single Point Energy	-898.7165304
CPCM Dielectric	-0.02933582	Eh
Nuclear Repulsion	870.18565267	Eh
Dispersion correction	-0.012492732	Eh

Report data

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