Terbufos_CONF74_octanol

Title:	Terbufos_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391197
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_CONF74_octanol
S	2.098845	-0.022495	-0.922530
S	-0.149597	-0.764172	1.046067
S	-1.524339	0.443410	-1.824025
P	-1.719455	0.237975	0.083141
O	-3.034400	-0.486767	0.635708
O	-1.924257	1.582791	0.922023
C	3.602077	-0.320069	0.105124
C	3.276078	-0.308399	1.591593
C	4.255771	-1.635942	-0.295537
C	4.520290	0.849831	-0.237073
C	0.935383	-1.257233	-0.340605
C	-3.265073	-1.904734	0.599965
C	-1.349597	2.844014	0.536421
C	-3.528376	-2.440880	-0.786272
C	0.101571	2.967687	0.931055
H	2.650324	-1.152376	1.886682
H	4.202537	-0.386851	2.166672
H	2.773033	0.611079	1.891754
H	4.525305	-1.642732	-1.351825
H	3.606373	-2.493063	-0.108276
H	5.167758	-1.792881	0.285731
H	4.084225	1.805807	0.057620
H	5.468069	0.738207	0.294046
H	4.746547	0.894092	-1.304371
H	0.309501	-1.551870	-1.181259
H	1.451551	-2.154598	0.001724
H	-2.422899	-2.423820	1.063544
H	-4.134694	-2.053433	1.238398
H	-1.476984	2.991277	-0.538139
H	-1.955425	3.591110	1.047330
H	-3.842749	-3.481728	-0.700944
H	-4.325897	-1.890828	-1.285871
H	-2.641379	-2.413710	-1.417483
H	0.245862	2.780276	1.995536
H	0.740941	2.285976	0.368924
H	0.435946	3.985166	0.722749

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	1.845083
S1	C11	1.793560
S2	P4	2.096659
S2	C11	1.828428
S3	P4	1.928096
P4	O5	1.599894
P4	O6	1.598186
O5	C12	1.437052
O6	C13	1.438613
C7	C10	1.526067
C7	C8	1.521842
C7	C9	1.522947
C8	H18	1.090225
C8	H17	1.093251
C8	H16	1.091303
C9	H19	1.090156
C9	H20	1.091531
C9	H21	1.092805
C10	H23	1.092169
C10	H24	1.091914
C10	H22	1.091278
C11	H26	1.090359
C11	H25	1.088687
C12	H27	1.092526
C12	H28	1.089013
C12	C14	1.509448
C13	H29	1.092059
C13	C15	1.508947
C13	H30	1.089132
C14	H31	1.090631
C14	H33	1.089004
C14	H32	1.090044
C15	H36	1.091083
C15	H34	1.090441
C15	H35	1.090649

Solvation input


CPCM Dielectric	-0.01781902Eh
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	-2042.19546328	Eh
Nuclear Repulsion	1716.40613758	Eh
Electronic Energy	-3758.60160086	Eh
One Electron Energy	-6228.26963620	Eh
Two Electron Energy	2469.66803535	Eh
Potential Energy	-4079.15963675	Eh
Kinetic Energy	2036.96417347	Eh
Virial Ratio	2.00256818
Dispersion correction	-0.017955469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62100	-18.50486	1.11614
y	-3.42543	2.42421	-1.00123
z	4.59005	-3.44876	1.14129
μ [Debye]			4.78962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19546328	Eh
Final Single Point Energy	-2042.21341875
CPCM Dielectric	-0.01781902	Eh
Nuclear Repulsion	1716.40613758	Eh
Dispersion correction	-0.017955469	Eh

Report data

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