prothiocarb_CONF27_octanol

Title:	prothiocarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397830
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_CONF27_octanol
S	-2.089062	1.007291	-0.372701
O	-1.563102	-1.583400	-0.120561
N	2.901350	0.798541	0.171931
N	-0.065876	-0.150975	0.797419
C	1.881537	-1.465650	-0.019558
C	2.420649	-0.230687	-0.731406
C	0.943824	-1.134034	1.136035
C	3.133914	2.040338	-0.530929
C	4.085079	0.387460	0.893577
C	-1.184113	-0.455145	0.127775
C	-3.644072	0.269986	-0.945788
C	-4.576521	-0.131580	0.177935
H	1.361906	-2.080201	-0.758984
H	2.692117	-2.086892	0.370356
H	1.615586	0.204615	-1.329728
H	3.197535	-0.541758	-1.450992
H	1.506132	-0.727625	1.975245
H	0.456240	-2.039091	1.498005
H	3.920537	1.972909	-1.299460
H	3.430152	2.821089	0.172155
H	2.218591	2.372347	-1.024174
H	4.392572	1.173611	1.585282
H	4.941914	0.170281	0.235481
H	3.893651	-0.506184	1.488850
H	0.207133	0.816304	0.886979
H	-4.098506	1.042505	-1.567744
H	-3.412761	-0.567786	-1.602624
H	-5.503701	-0.532916	-0.235621
H	-4.136741	-0.900592	0.811713
H	-4.833074	0.721416	0.805614

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	1.791125
S1	C11	1.813864
O2	C10	1.215838
N3	C9	1.446020
N3	C8	1.445738
N3	C6	1.451345
N4	C10	1.338431
N4	H25	1.009051
N4	C7	1.449331
C5	H14	1.093167
C5	C6	1.523976
C5	C7	1.524687
C5	H13	1.092904
C6	H16	1.103685
C6	H15	1.093437
C7	H17	1.088867
C7	H18	1.089903
C8	H19	1.101800
C8	H21	1.091484
C8	H20	1.091630
C9	H22	1.091348
C9	H24	1.090685
C9	H23	1.102009
C11	C12	1.514421
C11	H26	1.090929
C11	H27	1.089404
C12	H30	1.089680
C12	H29	1.089248
C12	H28	1.091678

Solvation input


CPCM Dielectric	-0.01734537Eh
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	-898.70877157	Eh
Nuclear Repulsion	853.47599707	Eh
Electronic Energy	-1752.18476864	Eh
One Electron Energy	-2923.55459344	Eh
Two Electron Energy	1171.36982480	Eh
Potential Energy	-1794.37409494	Eh
Kinetic Energy	895.66532337	Eh
Virial Ratio	2.00339797
Dispersion correction	-0.011729647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48604	-10.46946	1.01658
y	0.40877	0.40621	0.81498
z	0.40185	-0.27011	0.13174
μ [Debye]			3.32866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70877157	Eh
Final Single Point Energy	-898.72050122
CPCM Dielectric	-0.01734537	Eh
Nuclear Repulsion	853.47599707	Eh
Dispersion correction	-0.011729647	Eh

Report data

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