prothiocarb_CONF1262_octanol

Title:	prothiocarb_CONF1262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465022
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C8H19N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
prothiocarb_CONF1262_octanol
S	2.036257	-0.241063	-1.637299
O	1.656075	-0.634359	0.961621
N	-3.099527	1.773741	0.830683
N	-0.082183	-1.129345	-0.399464
C	-1.690940	-0.256824	1.299044
C	-2.519415	0.506872	0.286955
C	-1.015409	-1.465155	0.655072
C	-4.020282	1.550991	1.970945
C	-3.767282	2.548026	-0.243782
C	1.168075	-0.710561	-0.147819
C	3.739943	-0.127409	-1.025170
C	4.404989	-1.474534	-0.836384
H	-0.936837	0.395872	1.745287
H	-2.315910	-0.633039	2.110108
H	-3.357051	-0.087838	-0.077541
H	-1.911333	0.800681	-0.567627
H	-1.766329	-2.125631	0.222052
H	-0.502845	-2.038790	1.426761
H	-4.816884	0.883622	1.654344
H	-4.436500	2.506403	2.275337
H	-3.479131	1.117745	2.805679
H	-4.603585	1.968708	-0.626345
H	-3.055180	2.742358	-1.040138
H	-4.125965	3.488003	0.164993
H	-0.393955	-1.216565	-1.354337
H	4.260780	0.458788	-1.783253
H	3.743893	0.462445	-0.109850
H	3.895665	-2.075796	-0.084373
H	4.427896	-2.039876	-1.767169
H	5.435432	-1.334653	-0.505795
H	-2.321780	2.341436	1.175678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C10	1.786818
S1	C11	1.813881
O2	C10	1.214417
N3	C8	1.482432
N3	H31	1.022834
N3	C9	1.483202
N3	C6	1.495703
N4	C10	1.342330
N4	C7	1.447662
N4	H25	1.008262
C5	H13	1.092619
C5	C7	1.526796
C5	C6	1.514571
C5	H14	1.090848
C6	H16	1.089219
C6	H15	1.090033
C7	H18	1.089625
C7	H17	1.089778
C8	H20	1.085681
C8	H21	1.085047
C8	H19	1.086367
C9	H24	1.085959
C9	H23	1.085835
C9	H22	1.086907
C11	H26	1.090682
C11	H27	1.088923
C11	C12	1.514157
C12	H30	1.091178
C12	H29	1.089264
C12	H28	1.089242

Solvation input


CPCM Dielectric	-0.11210440Eh
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	-899.17587022	Eh
Nuclear Repulsion	844.30582699	Eh
Electronic Energy	-1743.48169721	Eh
One Electron Energy	-2889.95629005	Eh
Two Electron Energy	1146.47459284	Eh
Potential Energy	-1795.20892057	Eh
Kinetic Energy	896.03305035	Eh
Virial Ratio	2.00350748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03733	7.70380	-6.33353
y	4.92603	-2.22898	2.69705
z	5.54810	-4.86183	0.68627
μ [Debye]			17.58414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-899.17587022	Eh
Dispersion correction	-0.0111758	Eh
Final Single Point Energy	-899.18704601	Eh
CPCM Dielectric	-0.1121044	Eh
Nuclear Repulsion	844.30582699	Eh

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