Terbufos_CONF225_octanol

Title:	Terbufos_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391473
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF225_octanol
S	2.096501	0.073969	-0.942730
S	0.069515	-1.681862	0.604398
S	-1.589351	-0.040728	-1.888374
P	-1.293681	-0.222584	0.010388
O	-2.487135	-0.774893	0.919134
O	-0.879017	1.129786	0.763221
C	3.511099	0.065223	0.240247
C	4.099155	1.467912	0.104548
C	3.048993	-0.169349	1.670909
C	4.540650	-0.976348	-0.175133
C	1.304581	-1.523917	-0.732249
C	-3.744888	-0.076413	1.032626
C	-0.570567	2.369273	0.103605
C	-4.784821	-0.675009	0.117827
C	-1.785354	3.261000	0.034360
H	4.976379	1.559782	0.748136
H	4.418463	1.681244	-0.917829
H	3.385037	2.236674	0.405892
H	3.896299	-0.045927	2.350780
H	2.660908	-1.177328	1.819452
H	2.273444	0.537123	1.967840
H	4.897320	-0.804847	-1.190332
H	5.402248	-0.934836	0.495291
H	4.146487	-1.992262	-0.121821
H	0.814959	-1.762300	-1.676291
H	2.033377	-2.311395	-0.540989
H	-4.039231	-0.177597	2.077180
H	-3.618782	0.990530	0.834245
H	0.222303	2.825422	0.696099
H	-0.169478	2.178153	-0.891513
H	-4.909865	-1.742793	0.299302
H	-5.743670	-0.191484	0.304471
H	-4.531654	-0.526693	-0.930662
H	-2.565940	2.823627	-0.589471
H	-2.198420	3.460274	1.023924
H	-1.504942	4.218064	-0.408180

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	C7	1.844071
S1	C11	1.795739
S2	P4	2.083421
S2	C11	1.826735
S3	P4	1.930230
P4	O5	1.598498
P4	O6	1.602376
O5	C12	1.443155
O6	C13	1.437554
C7	C9	1.521631
C7	C8	1.527010
C7	C10	1.522296
C8	H18	1.091681
C8	H17	1.092119
C8	H16	1.091864
C9	H19	1.093337
C9	H21	1.090297
C9	H20	1.090274
C10	H24	1.091003
C10	H23	1.092494
C10	H22	1.089612
C11	H26	1.089883
C11	H25	1.089849
C12	H27	1.089940
C12	C14	1.508852
C12	H28	1.092532
C13	H29	1.089846
C13	H30	1.089798
C13	C15	1.508536
C14	H32	1.089965
C14	H33	1.088770
C14	H31	1.090290
C15	H36	1.091075
C15	H34	1.090768
C15	H35	1.090674

Solvation input


CPCM Dielectric	-0.01733168Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19756234	Eh
Nuclear Repulsion	1726.24932211	Eh
Electronic Energy	-3768.44688445	Eh
One Electron Energy	-6248.11270632	Eh
Two Electron Energy	2479.66582188	Eh
Potential Energy	-4079.16480813	Eh
Kinetic Energy	2036.96724579	Eh
Virial Ratio	2.00256770
Dispersion correction	-0.018257508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19763	-9.53808	0.65956
y	10.30732	-9.55682	0.75050
z	6.10138	-4.97089	1.13050
μ [Debye]			3.83491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19756234	Eh
Final Single Point Energy	-2042.21581984
CPCM Dielectric	-0.01733168	Eh
Nuclear Repulsion	1726.24932211	Eh
Dispersion correction	-0.018257508	Eh

Report data

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