Terbufos_CONF22_octanol

Title:	Terbufos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391478
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_CONF22_octanol
S	2.038618	-0.151060	-1.003176
S	-0.175754	-1.471181	0.745548
S	-1.714677	0.193249	-1.816133
P	-1.373704	0.095158	0.079956
O	-2.665136	-0.070775	1.015707
O	-0.670447	1.359018	0.758682
C	3.391190	-0.143279	0.248740
C	4.278133	1.015208	-0.203446
C	2.857762	0.130430	1.648110
C	4.177008	-1.445965	0.214406
C	1.027133	-1.583917	-0.631174
C	-3.873152	-0.727125	0.593467
C	-1.110109	2.699035	0.441716
C	-3.739752	-2.229244	0.539801
C	-0.118899	3.383145	-0.465041
H	5.121347	1.116488	0.482867
H	4.683010	0.853683	-1.203895
H	3.738088	1.964218	-0.203691
H	3.695743	0.244525	2.341079
H	2.235863	-0.683791	2.018499
H	2.266459	1.045926	1.682157
H	3.579700	-2.298640	0.541147
H	4.559479	-1.659795	-0.784435
H	5.030880	-1.379156	0.893691
H	0.472395	-1.811086	-1.541113
H	1.632203	-2.460686	-0.399130
H	-4.618951	-0.431760	1.330726
H	-4.183751	-0.327858	-0.374231
H	-2.104252	2.687018	-0.011069
H	-1.193332	3.216625	1.397103
H	-3.058980	-2.553729	-0.247370
H	-3.394971	-2.638085	1.489879
H	-4.718863	-2.660645	0.326806
H	0.878780	3.402739	-0.025178
H	-0.061569	2.892956	-1.436011
H	-0.434065	4.415007	-0.626345

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	1.843042
S1	C11	1.792921
S2	P4	2.081229
S2	C11	1.831669
S3	P4	1.928999
P4	O6	1.597680
P4	O5	1.603421
O5	C12	1.438188
O6	C13	1.445481
C7	C8	1.527492
C7	C9	1.522399
C7	C10	1.521736
C8	H16	1.091922
C8	H17	1.091290
C8	H18	1.091911
C9	H19	1.093360
C9	H21	1.090381
C9	H20	1.089450
C10	H22	1.091142
C10	H24	1.093155
C10	H23	1.090729
C11	H25	1.089646
C11	H26	1.090265
C12	H27	1.089499
C12	C14	1.508985
C12	H28	1.091936
C13	H29	1.092465
C13	H30	1.089766
C13	C15	1.507552
C14	H31	1.090128
C14	H33	1.090932
C14	H32	1.090263
C15	H35	1.089199
C15	H36	1.090911
C15	H34	1.090517

Solvation input


CPCM Dielectric	-0.01668208Eh
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	-2042.19800226	Eh
Nuclear Repulsion	1734.04274514	Eh
Electronic Energy	-3776.24074740	Eh
One Electron Energy	-6264.00492771	Eh
Two Electron Energy	2487.76418031	Eh
Potential Energy	-4079.16236686	Eh
Kinetic Energy	2036.96436459	Eh
Virial Ratio	2.00256933
Dispersion correction	-0.018380869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04724	-13.78488	0.26236
y	3.12497	-3.26549	-0.14052
z	5.39871	-4.34840	1.05031
μ [Debye]			2.77478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19800226	Eh
Final Single Point Energy	-2042.21638313
CPCM Dielectric	-0.01668208	Eh
Nuclear Repulsion	1734.04274514	Eh
Dispersion correction	-0.018380869	Eh

Report data

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