prothiocarb_CONF41_octanol

Title:	prothiocarb_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397824
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_CONF41_octanol
S	-2.217432	0.578030	0.874353
O	-1.579142	-1.736843	-0.258336
N	2.899131	0.820862	0.088641
N	0.098459	-0.620850	0.779203
C	1.793456	-1.146114	-0.960222
C	2.176698	0.325175	-1.068569
C	1.172726	-1.509626	0.384046
C	4.204517	0.213044	0.222343
C	3.007023	2.262333	0.060993
C	-1.165558	-0.779164	0.366460
C	-3.818907	0.053720	0.200645
C	-3.989277	0.342666	-1.275991
H	1.092807	-1.373796	-1.767351
H	2.658530	-1.794564	-1.120838
H	1.263153	0.917861	-1.168492
H	2.741682	0.481085	-2.003693
H	1.923980	-1.468565	1.171434
H	0.800112	-2.533035	0.363494
H	4.700886	0.592142	1.117195
H	4.866857	0.412914	-0.635039
H	4.127409	-0.869026	0.333144
H	3.588060	2.645292	-0.792892
H	3.488978	2.620617	0.972531
H	2.014830	2.714886	0.015041
H	0.372319	0.245834	1.217881
H	-3.961912	-1.001811	0.427608
H	-4.553116	0.605560	0.788679
H	-3.881478	1.405641	-1.488846
H	-3.265732	-0.201731	-1.880670
H	-4.987125	0.038797	-1.597361

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	1.814802
S1	C10	1.790634
O2	C10	1.215965
N3	C9	1.445768
N3	C8	1.446151
N3	C6	1.451465
N4	C10	1.339089
N4	C7	1.449180
N4	H25	1.009247
C5	C6	1.524239
C5	H14	1.092995
C5	H13	1.092797
C5	C7	1.524632
C6	H15	1.093538
C6	H16	1.103618
C7	H18	1.089325
C7	H17	1.089059
C8	H20	1.101701
C8	H21	1.090458
C8	H19	1.091264
C9	H22	1.101536
C9	H24	1.091496
C9	H23	1.091581
C11	H27	1.090584
C11	C12	1.514255
C11	H26	1.089086
C12	H29	1.088817
C12	H28	1.089424
C12	H30	1.091474

Solvation input


CPCM Dielectric	-0.01735196Eh
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	-898.70881771	Eh
Nuclear Repulsion	852.08304524	Eh
Electronic Energy	-1750.79186296	Eh
One Electron Energy	-2920.73161771	Eh
Two Electron Energy	1169.93975476	Eh
Potential Energy	-1794.37290763	Eh
Kinetic Energy	895.66408991	Eh
Virial Ratio	2.00339941
Dispersion correction	-0.011586741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.30382	-11.27788	1.02594
y	3.70299	-2.81336	0.88963
z	-6.15035	6.23345	0.08310
μ [Debye]			3.45805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70881771	Eh
Final Single Point Energy	-898.72040445
CPCM Dielectric	-0.01735196	Eh
Nuclear Repulsion	852.08304524	Eh
Dispersion correction	-0.011586741	Eh

Report data

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