Terbufos_CONF391_octanol

Title:	Terbufos_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391347
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_CONF391_octanol
S	2.909325	0.522973	0.593106
S	-0.067230	0.267837	0.922636
S	-1.238357	-0.055363	-2.277989
P	-1.642235	0.392395	-0.449463
O	-2.739464	-0.497515	0.302907
O	-2.250700	1.862590	-0.338455
C	3.144981	-1.236680	0.063544
C	2.541722	-2.189553	1.089234
C	2.559044	-1.486462	-1.316201
C	4.661870	-1.405996	0.029415
C	1.304450	1.008246	-0.039026
C	-2.974041	-1.888332	0.004688
C	-2.588501	2.484481	0.921172
C	-1.888698	-2.798208	0.523970
C	-1.717402	3.692820	1.143741
H	1.458244	-2.090693	1.149393
H	2.764284	-3.222778	0.809344
H	2.952436	-2.018697	2.084879
H	1.469246	-1.428509	-1.324471
H	2.827130	-2.494323	-1.642201
H	2.945051	-0.785607	-2.057937
H	5.121633	-1.177277	0.993203
H	4.907395	-2.443123	-0.208986
H	5.123111	-0.769403	-0.726441
H	1.258502	2.093344	0.052429
H	1.185815	0.755924	-1.092441
H	-3.927114	-2.113165	0.481312
H	-3.101552	-2.008058	-1.072886
H	-3.641110	2.760473	0.853409
H	-2.488590	1.780762	1.750298
H	-1.723531	-2.664025	1.593153
H	-2.195373	-3.832497	0.361470
H	-0.942886	-2.651151	0.002595
H	-1.811054	4.411444	0.329240
H	-2.023307	4.190183	2.064986
H	-0.667244	3.416539	1.246753

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	1.852660
S1	C11	1.791844
S2	C11	1.831531
S2	P4	2.092561
S3	P4	1.925386
P4	O6	1.595000
P4	O5	1.600597
O5	C12	1.441642
O6	C13	1.444825
C7	C10	1.526691
C7	C9	1.519674
C7	C8	1.524444
C8	H17	1.093355
C8	H18	1.090498
C8	H16	1.089641
C9	H20	1.092671
C9	H19	1.091369
C9	H21	1.091041
C10	H24	1.090556
C10	H22	1.092054
C10	H23	1.092131
C11	H25	1.089914
C11	H26	1.089690
C12	H28	1.091677
C12	C14	1.508475
C12	H27	1.089068
C13	C15	1.506132
C13	H29	1.090298
C13	H30	1.092086
C14	H31	1.090155
C14	H32	1.090967
C14	H33	1.089962
C15	H35	1.090706
C15	H36	1.090768
C15	H34	1.090231

Solvation input


CPCM Dielectric	-0.01654742Eh
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	-2042.19736244	Eh
Nuclear Repulsion	1710.63869096	Eh
Electronic Energy	-3752.83605340	Eh
One Electron Energy	-6216.25836431	Eh
Two Electron Energy	2463.42231092	Eh
Potential Energy	-4079.15191379	Eh
Kinetic Energy	2036.95455135	Eh
Virial Ratio	2.00257385
Dispersion correction	-0.018544234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84594	-11.13005	-0.28411
y	-10.09203	9.50522	-0.58680
z	5.99174	-4.75847	1.23326
μ [Debye]			3.54578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19736244	Eh
Final Single Point Energy	-2042.21590667
CPCM Dielectric	-0.01654742	Eh
Nuclear Repulsion	1710.63869096	Eh
Dispersion correction	-0.018544234	Eh

Report data

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