Terbufos_CONF184_octanol

Title:	Terbufos_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391496
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_CONF184_octanol
S	3.005129	0.092151	0.857615
S	0.066190	0.702349	1.399743
S	-0.877722	0.568960	-1.905649
P	-1.399858	0.380863	-0.054351
O	-1.899579	-1.061743	0.415437
O	-2.647235	1.283122	0.390688
C	2.940422	-1.357257	-0.281565
C	1.652637	-2.149299	-0.115009
C	3.110553	-0.908140	-1.725919
C	4.137107	-2.201910	0.149245
C	1.578552	1.094333	0.434939
C	-2.914333	-1.781175	-0.318260
C	-2.876951	2.607368	-0.122099
C	-2.735963	-3.252174	-0.047027
C	-1.881797	3.623378	0.383642
H	0.788657	-1.601370	-0.487947
H	1.717807	-3.072137	-0.697745
H	1.468956	-2.420619	0.924396
H	2.280780	-0.285586	-2.064105
H	3.141204	-1.781119	-2.383058
H	4.035848	-0.348958	-1.867593
H	4.042165	-2.547512	1.179963
H	4.206477	-3.084067	-0.490491
H	5.077813	-1.655639	0.057863
H	1.838759	2.124468	0.672513
H	1.345974	1.056484	-0.630073
H	-3.896671	-1.434340	0.007284
H	-2.816836	-1.573169	-1.386471
H	-2.879997	2.575090	-1.213775
H	-3.884508	2.858444	0.206777
H	-2.848784	-3.485534	1.012040
H	-3.494797	-3.812287	-0.594311
H	-1.758159	-3.601956	-0.379803
H	-2.192207	4.612635	0.044731
H	-1.838688	3.641491	1.472502
H	-0.877076	3.446978	-0.002344

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	1.844641
S1	C11	1.793919
S2	C11	1.836229
S2	P4	2.089746
S3	P4	1.932695
P4	O5	1.597352
P4	O6	1.602523
O5	C12	1.444167
O6	C13	1.438523
C7	C9	1.522107
C7	C8	1.521007
C7	C10	1.526791
C8	H16	1.088931
C8	H17	1.093370
C8	H18	1.089824
C9	H21	1.090379
C9	H19	1.091085
C9	H20	1.093098
C10	H24	1.091646
C10	H22	1.091254
C10	H23	1.091914
C11	H25	1.088727
C11	H26	1.090768
C12	H28	1.092633
C12	C14	1.506393
C12	H27	1.091449
C13	H30	1.089206
C13	H29	1.092157
C13	C15	1.509431
C14	H31	1.090325
C14	H33	1.090499
C14	H32	1.090447
C15	H35	1.089864
C15	H34	1.090800
C15	H36	1.090672

Solvation input


CPCM Dielectric	-0.01501116Eh
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	-2042.19727179	Eh
Nuclear Repulsion	1712.29212661	Eh
Electronic Energy	-3754.48939840	Eh
One Electron Energy	-6219.96210869	Eh
Two Electron Energy	2465.47271029	Eh
Potential Energy	-4079.15496855	Eh
Kinetic Energy	2036.95769676	Eh
Virial Ratio	2.00257226
Dispersion correction	-0.018523513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76199	-5.62076	-0.85877
y	-9.90405	9.87525	-0.02881
z	-5.90617	5.47520	-0.43098
μ [Debye]			2.44337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19727179	Eh
Final Single Point Energy	-2042.21579531
CPCM Dielectric	-0.01501116	Eh
Nuclear Repulsion	1712.29212661	Eh
Dispersion correction	-0.018523513	Eh

Report data

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