prothiocarb_CONF58_water

Title:	prothiocarb_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397793
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_CONF58_water
S	-2.300788	0.269682	-1.221587
O	-1.301458	-0.437348	1.130854
N	3.299435	1.047884	0.111036
N	-0.288223	-1.306042	-0.706688
C	2.147972	-1.139965	-0.243405
C	2.115102	0.245377	0.382174
C	0.851487	-1.913125	-0.043660
C	3.094812	2.389428	0.621316
C	4.479861	0.474599	0.728073
C	-1.204447	-0.558965	-0.078549
C	-3.580099	0.888713	-0.095004
C	-4.560795	-0.175928	0.352416
H	2.360041	-1.062192	-1.313333
H	2.946676	-1.744575	0.192253
H	1.942697	0.144194	1.468117
H	1.258315	0.795393	-0.015299
H	0.622793	-2.016891	1.015707
H	0.969552	-2.922871	-0.437023
H	2.937502	2.422979	1.710104
H	2.224349	2.845702	0.148000
H	3.958202	3.015736	0.394345
H	4.374179	0.333044	1.814731
H	5.337333	1.127676	0.562781
H	4.726810	-0.491068	0.288532
H	-0.277014	-1.314727	-1.716369
H	-3.097207	1.380656	0.748204
H	-4.088066	1.667037	-0.665518
H	-5.074257	-0.623369	-0.497809
H	-4.068855	-0.971499	0.910441
H	-5.315474	0.267971	1.003602

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	1.787500
S1	C11	1.813567
O2	C10	1.219368
N3	C9	1.450102
N3	C8	1.449826
N3	C6	1.456083
N4	C10	1.338712
N4	H25	1.009781
N4	C7	1.451584
C5	H13	1.093512
C5	H14	1.092373
C5	C6	1.520395
C5	C7	1.522678
C6	H16	1.092971
C6	H15	1.104189
C7	H18	1.090074
C7	H17	1.088727
C8	H19	1.100605
C8	H20	1.090834
C8	H21	1.090514
C9	H23	1.090454
C9	H24	1.089354
C9	H22	1.100923
C11	C12	1.515061
C11	H27	1.090553
C11	H26	1.089125
C12	H30	1.091160
C12	H29	1.089188
C12	H28	1.089371

Solvation input


CPCM Dielectric	-0.02555645Eh
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	-898.70658284	Eh
Nuclear Repulsion	838.54050536	Eh
Electronic Energy	-1737.24708820	Eh
One Electron Energy	-2893.82525144	Eh
Two Electron Energy	1156.57816324	Eh
Potential Energy	-1794.36691932	Eh
Kinetic Energy	895.66033648	Eh
Virial Ratio	2.00340112
Dispersion correction	-0.010817806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11243	-10.76232	0.35011
y	2.35655	-2.79298	-0.43643
z	5.69133	-6.44034	-0.74901
μ [Debye]			2.37637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70658284	Eh
Final Single Point Energy	-898.71740065
CPCM Dielectric	-0.02555645	Eh
Nuclear Repulsion	838.54050536	Eh
Dispersion correction	-0.010817806	Eh

Report data

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