Terbufos_CONF257_octanol

Title:	Terbufos_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391445
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_CONF257_octanol
S	3.328059	0.174541	-0.023433
S	0.583308	1.221078	0.862087
S	-1.309031	0.581565	-1.914822
P	-1.163639	0.471173	0.006397
O	-1.292480	-0.990795	0.637470
O	-2.259685	1.256829	0.869572
C	2.912949	-1.624892	-0.039663
C	2.213489	-2.030564	1.251108
C	2.073795	-1.991426	-1.253819
C	4.277418	-2.305576	-0.121973
C	1.827747	1.040156	-0.476345
C	-2.122994	-2.016625	0.054788
C	-2.589751	2.631949	0.585539
C	-3.597458	-1.743441	0.216554
C	-3.883063	2.724363	-0.183104
H	2.048034	-3.110904	1.258083
H	2.813832	-1.779583	2.125721
H	1.244391	-1.549219	1.361400
H	1.065130	-1.580379	-1.206291
H	1.967425	-3.077183	-1.306651
H	2.533986	-1.656780	-2.184328
H	4.147374	-3.388931	-0.075208
H	4.794042	-2.071276	-1.054209
H	4.927731	-2.020792	0.708031
H	2.141435	2.049895	-0.738674
H	1.349311	0.622347	-1.362191
H	-1.859276	-2.140004	-0.997051
H	-1.837133	-2.926333	0.579367
H	-2.671376	3.123171	1.555613
H	-1.775975	3.117853	0.041735
H	-3.867260	-1.587950	1.261087
H	-3.923674	-0.879782	-0.362792
H	-4.155195	-2.607406	-0.145974
H	-4.138803	3.774946	-0.326767
H	-3.801242	2.260338	-1.166723
H	-4.703559	2.253088	0.359305

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	C11	1.790350
S1	C7	1.846764
S2	C11	1.836508
S2	P4	2.084799
S3	P4	1.929872
P4	O5	1.597562
P4	O6	1.601138
O5	C12	1.442775
O6	C13	1.442419
C7	C8	1.523123
C7	C10	1.527050
C7	C9	1.520757
C8	H17	1.090115
C8	H16	1.092959
C8	H18	1.087662
C9	H20	1.092234
C9	H19	1.090240
C9	H21	1.090693
C10	H22	1.092134
C10	H23	1.091266
C10	H24	1.092207
C11	H25	1.089399
C11	H26	1.090041
C12	H28	1.088333
C12	C14	1.508258
C12	H27	1.091391
C13	H29	1.090415
C13	H30	1.092729
C13	C15	1.507318
C14	H31	1.089963
C14	H32	1.089938
C14	H33	1.090382
C15	H36	1.090652
C15	H35	1.090651
C15	H34	1.090764

Solvation input


CPCM Dielectric	-0.01468773Eh
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	-2042.19759181	Eh
Nuclear Repulsion	1716.65925958	Eh
Electronic Energy	-3758.85685139	Eh
One Electron Energy	-6228.49494733	Eh
Two Electron Energy	2469.63809594	Eh
Potential Energy	-4079.16346891	Eh
Kinetic Energy	2036.96587710	Eh
Virial Ratio	2.00256839
Dispersion correction	-0.018929085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.57218	1.77045	-0.80173
y	-13.16671	12.58662	-0.58009
z	-0.77846	0.91855	0.14009
μ [Debye]			2.54039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19759181	Eh
Final Single Point Energy	-2042.2165209
CPCM Dielectric	-0.01468773	Eh
Nuclear Repulsion	1716.65925958	Eh
Dispersion correction	-0.018929085	Eh

Report data

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