Terbufos_CONF540_octanol

Title:	Terbufos_CONF540_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391269
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_CONF540_octanol
S	3.001587	0.765577	0.730909
S	0.499077	0.470409	-0.902117
S	-2.533838	-0.165032	-2.075283
P	-1.487718	0.043531	-0.473274
O	-1.356387	-1.231301	0.484807
O	-1.982335	1.157683	0.573414
C	3.553293	-0.971276	0.388897
C	3.721971	-1.177274	-1.111992
C	4.909887	-1.075831	1.080715
C	2.588942	-1.992425	0.970180
C	1.211744	0.706413	0.774966
C	-2.475086	-2.097100	0.771855
C	-2.618155	2.382784	0.161088
C	-3.516610	-1.460048	1.659208
C	-1.681872	3.344813	-0.529787
H	4.116731	-2.177847	-1.307853
H	2.775963	-1.086304	-1.645087
H	4.419831	-0.455601	-1.538397
H	4.819984	-0.976931	2.162899
H	5.610311	-0.315921	0.727636
H	5.355005	-2.050051	0.866646
H	3.007340	-2.992645	0.835589
H	2.427943	-1.843807	2.038948
H	1.619904	-1.982999	0.469028
H	0.852970	-0.067295	1.450137
H	0.891463	1.673076	1.162722
H	-2.915304	-2.436140	-0.168477
H	-2.028811	-2.960837	1.262038
H	-3.472319	2.146150	-0.476637
H	-3.000383	2.816154	1.084139
H	-4.240726	-2.223759	1.945895
H	-3.077585	-1.059489	2.573086
H	-4.065641	-0.664867	1.154940
H	-2.211218	4.284596	-0.694179
H	-0.801456	3.562575	0.075614
H	-1.354986	2.979791	-1.503264

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	1.791362
S1	C7	1.854187
S2	C11	1.837444
S2	P4	2.076893
S3	P4	1.924655
P4	O6	1.606716
P4	O5	1.600114
O5	C12	1.443431
O6	C13	1.440539
C7	C9	1.526398
C7	C8	1.524321
C7	C10	1.520068
C8	H16	1.093318
C8	H17	1.089677
C8	H18	1.090707
C9	H19	1.090406
C9	H20	1.092118
C9	H21	1.092273
C10	H22	1.092525
C10	H23	1.090996
C10	H24	1.090998
C11	H26	1.089666
C11	H25	1.087749
C12	H27	1.092229
C12	H28	1.088799
C12	C14	1.509305
C13	H30	1.089005
C13	C15	1.509779
C13	H29	1.091918
C14	H33	1.089970
C14	H32	1.090121
C14	H31	1.090774
C15	H35	1.090442
C15	H36	1.089841
C15	H34	1.091066

Solvation input


CPCM Dielectric	-0.01669167Eh
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	-2042.19874336	Eh
Nuclear Repulsion	1695.70479002	Eh
Electronic Energy	-3737.90353337	Eh
One Electron Energy	-6186.45505060	Eh
Two Electron Energy	2448.55151723	Eh
Potential Energy	-4079.14417527	Eh
Kinetic Energy	2036.94543191	Eh
Virial Ratio	2.00257901
Dispersion correction	-0.017932694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87626	-8.99811	-0.12185
y	-5.57647	5.27706	-0.29942
z	10.92716	-9.08097	1.84620
μ [Debye]			4.76405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19874336	Eh
Final Single Point Energy	-2042.21667605
CPCM Dielectric	-0.01669167	Eh
Nuclear Repulsion	1695.70479002	Eh
Dispersion correction	-0.017932694	Eh

Report data

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