prothiocarb_CONF44_octanol

Title:	prothiocarb_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397822
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_CONF44_octanol
S	-2.197278	0.671083	-0.868294
O	-1.672457	-1.676967	0.251293
N	2.989333	0.730691	-0.069940
N	0.084507	-0.579552	-0.671580
C	1.781309	-1.130845	1.057054
C	2.249833	0.318408	1.109068
C	1.120562	-1.507812	-0.263793
C	3.171164	2.164405	-0.098636
C	4.259879	0.050946	-0.185876
C	-1.203506	-0.718436	-0.332982
C	-3.848261	0.154337	-0.321480
C	-4.112075	0.377563	1.153099
H	2.610096	-1.822171	1.230475
H	1.080122	-1.288894	1.880696
H	2.830816	0.474033	2.034647
H	1.372869	0.966068	1.194047
H	0.694611	-2.508106	-0.198381
H	1.859431	-1.536361	-1.064085
H	3.777578	2.549714	0.736869
H	2.204015	2.669443	-0.064098
H	3.663999	2.463002	-1.025916
H	4.125869	-1.029887	-0.242386
H	4.941505	0.257355	0.655033
H	4.765497	0.359188	-1.102798
H	0.395778	0.275022	-1.110531
H	-4.531396	0.751432	-0.928107
H	-3.999926	-0.885724	-0.609377
H	-5.133316	0.074309	1.392445
H	-3.438622	-0.205423	1.779353
H	-4.005726	1.428185	1.422756

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	1.814325
S1	C10	1.790225
O2	C10	1.216583
N3	C8	1.445483
N3	C9	1.445608
N3	C6	1.451516
N4	C7	1.449609
N4	C10	1.338998
N4	H25	1.009883
C5	C6	1.523993
C5	H13	1.093112
C5	C7	1.524247
C5	H14	1.093174
C6	H16	1.093504
C6	H15	1.103837
C7	H17	1.089174
C7	H18	1.089592
C8	H20	1.091620
C8	H21	1.091739
C8	H19	1.101939
C9	H24	1.091517
C9	H23	1.101974
C9	H22	1.090574
C11	C12	1.514533
C11	H26	1.091418
C11	H27	1.089777
C12	H29	1.088855
C12	H30	1.089877
C12	H28	1.091871

Solvation input


CPCM Dielectric	-0.01749499Eh
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	-898.70878318	Eh
Nuclear Repulsion	848.89290458	Eh
Electronic Energy	-1747.60168776	Eh
One Electron Energy	-2914.34403658	Eh
Two Electron Energy	1166.74234882	Eh
Potential Energy	-1794.36263002	Eh
Kinetic Energy	895.65384685	Eh
Virial Ratio	2.00341084
Dispersion correction	-0.011453620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43115	-11.35716	1.07399
y	3.08964	-2.23482	0.85482
z	5.88003	-5.96391	-0.08388
μ [Debye]			3.49551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70878318	Eh
Final Single Point Energy	-898.7202368
CPCM Dielectric	-0.01749499	Eh
Nuclear Repulsion	848.89290458	Eh
Dispersion correction	-0.011453620	Eh

Report data

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