Terbufos_CONF10_octanol

Title:	Terbufos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391545
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_CONF10_octanol
S	2.005471	-0.150111	-0.989272
S	-0.190272	-1.487018	0.778864
S	-1.659446	0.036420	-1.891065
P	-1.385077	0.037774	0.018465
O	-2.702154	-0.094438	0.921208
O	-0.706186	1.332966	0.658744
C	3.369774	-0.068855	0.247311
C	4.106549	1.216516	-0.122425
C	2.839268	0.030039	1.670007
C	4.297990	-1.265445	0.098311
C	1.059079	-1.613001	-0.557118
C	-3.891190	-0.782872	0.495661
C	-1.032935	2.668495	0.224497
C	-3.747908	-2.284422	0.532298
C	0.231809	3.486031	0.177922
H	3.465919	2.094316	-0.018242
H	4.961471	1.350066	0.543519
H	4.486735	1.192033	-1.145421
H	2.137159	0.856304	1.782969
H	3.672277	0.198651	2.357739
H	2.336746	-0.883341	1.987318
H	5.136866	-1.172353	0.793131
H	3.796778	-2.207267	0.328354
H	4.704889	-1.335500	-0.910948
H	0.544557	-1.927235	-1.464543
H	1.706427	-2.437043	-0.254383
H	-4.664682	-0.451801	1.187654
H	-4.170113	-0.442165	-0.503661
H	-1.506887	2.641422	-0.759215
H	-1.751532	3.085779	0.931982
H	-3.439043	-2.636028	1.516921
H	-4.715046	-2.735105	0.305406
H	-3.034456	-2.647155	-0.207746
H	0.719878	3.533514	1.151925
H	0.936397	3.080654	-0.548301
H	-0.011584	4.506082	-0.121560

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	1.843112
S1	C11	1.795122
S2	P4	2.081047
S2	C11	1.833466
S3	P4	1.929141
P4	O5	1.602222
P4	O6	1.596362
O5	C12	1.438346
O6	C13	1.441864
C7	C8	1.526997
C7	C9	1.521605
C7	C10	1.521714
C8	H17	1.091883
C8	H18	1.091633
C8	H16	1.091693
C9	H20	1.093302
C9	H19	1.090152
C9	H21	1.089714
C10	H23	1.091404
C10	H22	1.093231
C10	H24	1.090449
C11	H26	1.090758
C11	H25	1.089448
C12	H27	1.089382
C12	C14	1.508816
C12	H28	1.092027
C13	C15	1.506689
C13	H30	1.091349
C13	H29	1.092270
C14	H31	1.090187
C14	H33	1.090071
C14	H32	1.090849
C15	H34	1.090481
C15	H36	1.090612
C15	H35	1.090034

Solvation input


CPCM Dielectric	-0.01645999Eh
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	-2042.19785969	Eh
Nuclear Repulsion	1734.13359126	Eh
Electronic Energy	-3776.33145095	Eh
One Electron Energy	-6264.13359893	Eh
Two Electron Energy	2487.80214797	Eh
Potential Energy	-4079.16698171	Eh
Kinetic Energy	2036.96912202	Eh
Virial Ratio	2.00256692
Dispersion correction	-0.018348541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90729	-14.56441	0.34288
y	4.11752	-4.17043	-0.05291
z	6.67443	-5.62310	1.05132
μ [Debye]			2.81400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19785969	Eh
Final Single Point Energy	-2042.21620823
CPCM Dielectric	-0.01645999	Eh
Nuclear Repulsion	1734.13359126	Eh
Dispersion correction	-0.018348541	Eh

Report data

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