Terbufos_CONF275_octanol

Title:	Terbufos_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391426
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_CONF275_octanol
S	2.977860	-0.274412	1.007318
S	-0.010860	-0.302168	1.279347
S	-1.064448	0.575249	-1.863337
P	-1.476663	0.462787	0.021404
O	-2.732847	-0.447544	0.417702
O	-1.814026	1.851381	0.736648
C	3.243366	-1.210351	-0.562941
C	4.452086	-2.090295	-0.258659
C	2.039527	-2.071594	-0.914970
C	3.569108	-0.248721	-1.697500
C	1.460606	0.638051	0.712695
C	-3.188106	-1.555236	-0.383031
C	-2.725593	2.806910	0.154672
C	-2.294051	-2.764742	-0.267683
C	-2.411554	4.166900	0.720698
H	4.717446	-2.662846	-1.149819
H	5.326914	-1.501653	0.024177
H	4.245754	-2.801459	0.542482
H	2.272803	-2.673216	-1.797548
H	1.161096	-1.472385	-1.156938
H	1.776181	-2.751876	-0.105120
H	3.776870	-0.809773	-2.612204
H	2.739472	0.424314	-1.920016
H	4.446171	0.357836	-1.470248
H	1.515497	1.565630	1.279817
H	1.346642	0.895451	-0.341070
H	-4.186912	-1.774183	-0.008095
H	-3.282889	-1.236153	-1.422569
H	-2.618242	2.807225	-0.932323
H	-3.746865	2.505093	0.394792
H	-2.173154	-3.079985	0.768830
H	-2.747405	-3.591114	-0.816697
H	-1.307069	-2.587989	-0.696387
H	-3.108524	4.895541	0.305580
H	-2.515352	4.188205	1.805828
H	-1.401642	4.484499	0.459938

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	1.847211
S1	C11	1.794840
S2	C11	1.835843
S2	P4	2.077536
S3	P4	1.932568
P4	O5	1.601172
P4	O6	1.597993
O5	C12	1.440630
O6	C13	1.443151
C7	C10	1.522519
C7	C8	1.525743
C7	C9	1.521477
C8	H18	1.090942
C8	H17	1.091705
C8	H16	1.091969
C9	H19	1.093303
C9	H20	1.090523
C9	H21	1.089950
C10	H22	1.092990
C10	H23	1.091231
C10	H24	1.090318
C11	H26	1.090717
C11	H25	1.088597
C12	C14	1.508491
C12	H28	1.091530
C12	H27	1.089095
C13	H29	1.092283
C13	H30	1.091672
C13	C15	1.506180
C14	H31	1.090116
C14	H32	1.090796
C14	H33	1.090487
C15	H36	1.090315
C15	H35	1.090291
C15	H34	1.090416

Solvation input


CPCM Dielectric	-0.01517103Eh
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	-2042.20001624	Eh
Nuclear Repulsion	1693.67681287	Eh
Electronic Energy	-3735.87682911	Eh
One Electron Energy	-6182.62724358	Eh
Two Electron Energy	2446.75041447	Eh
Potential Energy	-4079.15891143	Eh
Kinetic Energy	2036.95889520	Eh
Virial Ratio	2.00257301
Dispersion correction	-0.017649325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14000	-7.82927	-0.68927
y	-5.16845	5.09305	-0.07540
z	-7.91162	7.43107	-0.48056
μ [Debye]			2.14434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20001624	Eh
Final Single Point Energy	-2042.21766556
CPCM Dielectric	-0.01517103	Eh
Nuclear Repulsion	1693.67681287	Eh
Dispersion correction	-0.017649325	Eh

Report data

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