prothiocarb_CONF76_octanol

Title:	prothiocarb_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397815
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_CONF76_octanol
S	-2.144998	-0.521333	-1.078423
O	-1.022258	-0.410843	1.321351
N	2.029200	0.953988	0.465445
N	0.044176	-1.666701	-0.246929
C	2.493953	-1.377462	-0.262765
C	2.366546	0.090734	-0.648328
C	1.275601	-1.925701	0.472874
C	1.486646	2.217408	0.024388
C	3.137034	1.148191	1.370774
C	-0.930612	-0.860540	0.196919
C	-3.296021	0.559327	-0.185185
C	-2.825004	1.994419	-0.067860
H	2.664161	-1.952414	-1.178036
H	3.372855	-1.551761	0.363247
H	1.574808	0.184506	-1.396163
H	3.294487	0.410177	-1.153394
H	1.191690	-1.483948	1.462230
H	1.388128	-3.002604	0.615723
H	1.159472	2.806570	0.883467
H	0.614690	2.052948	-0.611847
H	2.201370	2.833979	-0.544573
H	3.991020	1.671081	0.909107
H	3.504151	0.194417	1.752441
H	2.818324	1.736434	2.233455
H	0.011485	-1.975783	-1.207945
H	-4.220997	0.503811	-0.761103
H	-3.505011	0.117866	0.789055
H	-1.907297	2.073528	0.513395
H	-2.647212	2.436012	-1.048244
H	-3.587815	2.593171	0.433854

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	1.793402
S1	C11	1.813988
O2	C10	1.214485
N3	C8	1.443997
N3	C9	1.443825
N3	C6	1.448965
N4	C7	1.449691
N4	C10	1.340563
N4	H25	1.010026
C5	C7	1.525160
C5	H14	1.093042
C5	C6	1.523316
C5	H13	1.094194
C6	H16	1.103726
C6	H15	1.093115
C7	H18	1.092148
C7	H17	1.086744
C8	H21	1.102137
C8	H19	1.091866
C8	H20	1.091856
C9	H22	1.102652
C9	H24	1.091707
C9	H23	1.090931
C11	H26	1.091029
C11	C12	1.514962
C11	H27	1.089820
C12	H28	1.089175
C12	H30	1.091834
C12	H29	1.089847

Solvation input


CPCM Dielectric	-0.02213858Eh
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	-898.70704208	Eh
Nuclear Repulsion	879.26586636	Eh
Electronic Energy	-1777.97290845	Eh
One Electron Energy	-2975.62592490	Eh
Two Electron Energy	1197.65301646	Eh
Potential Energy	-1794.36218282	Eh
Kinetic Energy	895.65514074	Eh
Virial Ratio	2.00340745
Dispersion correction	-0.012993576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.19815	-10.39770	0.80045
y	9.17798	-9.43988	-0.26191
z	1.75624	-2.89243	-1.13619
μ [Debye]			3.59486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70704208	Eh
Final Single Point Energy	-898.72003566
CPCM Dielectric	-0.02213858	Eh
Nuclear Repulsion	879.26586636	Eh
Dispersion correction	-0.012993576	Eh

Report data

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