prothiocarb_CONF84_octanol

Title:	prothiocarb_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397813
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_CONF84_octanol
S	-2.535100	-0.536215	1.099422
O	-1.239772	-0.882470	-1.188514
N	3.155613	1.117161	-0.557848
N	-0.174623	-1.566584	0.696356
C	2.212717	-1.048061	0.218756
C	1.969825	0.279700	-0.485616
C	1.053908	-2.027060	0.078037
C	3.590604	1.571419	0.744992
C	2.925581	2.247233	-1.430806
C	-1.193167	-1.021582	0.018041
C	-3.637147	0.300199	-0.073855
C	-3.182832	1.696309	-0.447632
H	3.100385	-1.522476	-0.208772
H	2.419043	-0.898253	1.281866
H	1.134532	0.813584	0.000605
H	1.648622	0.073835	-1.510512
H	1.324096	-2.975383	0.544007
H	0.854880	-2.238800	-0.971653
H	4.478871	2.196896	0.640751
H	3.865999	0.733479	1.385538
H	2.828927	2.163666	1.278222
H	3.836495	2.841071	-1.525055
H	2.126760	2.920598	-1.080727
H	2.652546	1.904848	-2.430410
H	-0.209947	-1.577513	1.704947
H	-3.762359	-0.336451	-0.948805
H	-4.600606	0.331199	0.436236
H	-3.902516	2.146724	-1.133930
H	-3.110980	2.338657	0.429708
H	-2.213219	1.688102	-0.943348

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	1.790461
S1	C11	1.814022
O2	C10	1.215442
N3	C8	1.446706
N3	C6	1.453496
N3	C9	1.446386
N4	C7	1.450395
N4	H25	1.009269
N4	C10	1.339616
C5	H13	1.093528
C5	H14	1.093259
C5	C6	1.522526
C5	C7	1.523509
C6	H16	1.093601
C6	H15	1.104155
C7	H17	1.090617
C7	H18	1.089172
C8	H19	1.091378
C8	H21	1.102380
C8	H20	1.090085
C9	H23	1.101858
C9	H22	1.091463
C9	H24	1.091322
C11	H26	1.089284
C11	H27	1.090599
C11	C12	1.515003
C12	H30	1.089014
C12	H28	1.091707
C12	H29	1.089724

Solvation input


CPCM Dielectric	-0.02054471Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70900939	Eh
Nuclear Repulsion	844.73241871	Eh
Electronic Energy	-1743.44142810	Eh
One Electron Energy	-2906.12199024	Eh
Two Electron Energy	1162.68056213	Eh
Potential Energy	-1794.36643608	Eh
Kinetic Energy	895.65742669	Eh
Virial Ratio	2.00340709
Dispersion correction	-0.011066535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.93782	-11.69663	0.24119
y	10.20695	-10.14000	0.06695
z	-2.78221	3.99269	1.21049
μ [Debye]			3.14190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70900939	Eh
Final Single Point Energy	-898.72007593
CPCM Dielectric	-0.02054471	Eh
Nuclear Repulsion	844.73241871	Eh
Dispersion correction	-0.011066535	Eh

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