prothiocarb_CONF80_water

Title:	prothiocarb_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397786
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_CONF80_water
S	-3.069594	0.850153	0.020346
O	-1.414143	-1.066836	-0.773391
N	3.848237	0.237514	-0.241313
N	-0.476509	0.931410	-0.269774
C	1.541304	-0.210758	0.629745
C	2.921978	-0.751851	0.287964
C	0.895097	0.533733	-0.530721
C	5.091723	-0.410047	-0.603826
C	4.102912	1.291495	0.720577
C	-1.506662	0.087711	-0.390448
C	-4.202790	-0.554419	-0.158524
C	-4.204431	-1.492787	1.030191
H	0.919538	-1.065304	0.909678
H	1.579412	0.438362	1.507577
H	2.809800	-1.537724	-0.464186
H	3.334469	-1.242958	1.185971
H	0.923857	-0.075728	-1.435978
H	1.443688	1.447140	-0.752962
H	5.783649	0.314668	-1.035056
H	4.912070	-1.180700	-1.354500
H	5.598412	-0.887126	0.248792
H	3.194836	1.853263	0.942689
H	4.824241	2.000425	0.310944
H	4.508085	0.919681	1.675444
H	-0.630222	1.853709	0.107531
H	-5.182926	-0.095514	-0.289806
H	-3.970028	-1.073237	-1.087856
H	-3.229643	-1.952668	1.185344
H	-4.485001	-0.971897	1.944922
H	-4.927875	-2.293215	0.865911

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	C11	1.813546
S1	C10	1.786848
O2	C10	1.219911
N3	C9	1.449472
N3	C8	1.448105
N3	C6	1.454968
N4	H25	1.008277
N4	C7	1.451738
N4	C10	1.337014
C5	C6	1.521794
C5	H14	1.092428
C5	C7	1.522673
C5	H13	1.093254
C6	H16	1.103518
C6	H15	1.093577
C7	H18	1.088419
C7	H17	1.091678
C8	H21	1.100589
C8	H20	1.090730
C8	H19	1.090840
C9	H22	1.090651
C9	H23	1.091190
C9	H24	1.101899
C11	H26	1.090181
C11	H27	1.089499
C11	C12	1.514457
C12	H28	1.088933
C12	H29	1.089394
C12	H30	1.091350

Solvation input


CPCM Dielectric	-0.02476059Eh
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	-898.70551937	Eh
Nuclear Repulsion	823.06773422	Eh
Electronic Energy	-1721.77325359	Eh
One Electron Energy	-2862.86673077	Eh
Two Electron Energy	1141.09347718	Eh
Potential Energy	-1794.36359198	Eh
Kinetic Energy	895.65807261	Eh
Virial Ratio	2.00340247
Dispersion correction	-0.010517188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46485	-15.94775	0.51710
y	-3.79667	4.74691	0.95024
z	4.39980	-3.54610	0.85370
μ [Debye]			3.50284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70551937	Eh
Final Single Point Energy	-898.71603656
CPCM Dielectric	-0.02476059	Eh
Nuclear Repulsion	823.06773422	Eh
Dispersion correction	-0.010517188	Eh

Report data

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