Terbufos_CONF203_octanol

Title:	Terbufos_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391487
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_CONF203_octanol
S	1.617172	-1.454877	-0.791647
S	0.789276	1.458229	-0.102727
S	-1.736610	0.106892	-1.937680
P	-1.147033	0.711553	-0.204666
O	-1.187519	-0.346961	0.984988
O	-1.968969	1.923770	0.448285
C	2.946662	-1.688390	0.465375
C	4.315810	-1.506803	-0.174726
C	2.774178	-0.748730	1.649101
C	2.764432	-3.134119	0.919572
C	1.664910	0.289573	-1.208446
C	-2.222414	-1.338284	1.135643
C	-2.320565	3.105340	-0.294822
C	-1.593591	-2.617420	1.623341
C	-3.672001	3.584472	0.168048
H	5.099699	-1.667329	0.570223
H	4.474552	-2.216149	-0.987672
H	4.454016	-0.499993	-0.573062
H	1.779360	-0.826723	2.087852
H	2.942380	0.293247	1.377849
H	3.505241	-1.003217	2.421021
H	2.846551	-3.838382	0.089678
H	3.540806	-3.388940	1.644059
H	1.797536	-3.286865	1.402295
H	2.687673	0.665097	-1.261155
H	1.235177	0.385619	-2.205049
H	-2.952478	-0.955261	1.850573
H	-2.733428	-1.497429	0.183716
H	-1.553379	3.861660	-0.117999
H	-2.337937	2.886101	-1.365246
H	-0.896956	-3.019334	0.888178
H	-1.062957	-2.471646	2.564998
H	-2.373263	-3.360693	1.792136
H	-3.933058	4.495293	-0.371750
H	-4.447330	2.844211	-0.030484
H	-3.675448	3.817110	1.233273

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	1.794187
S1	C7	1.844499
S2	C11	1.831695
S2	P4	2.077789
S3	P4	1.927836
P4	O6	1.603557
P4	O5	1.592912
O5	C12	1.440981
O6	C13	1.439422
C7	C8	1.522258
C7	C10	1.526314
C7	C9	1.521157
C8	H16	1.093252
C8	H17	1.090528
C8	H18	1.091531
C9	H20	1.089764
C9	H21	1.093196
C9	H19	1.090068
C10	H23	1.092049
C10	H24	1.091440
C10	H22	1.091537
C11	H25	1.090798
C11	H26	1.089547
C12	C14	1.506472
C12	H27	1.091249
C12	H28	1.092075
C13	H29	1.091724
C13	H30	1.092783
C13	C15	1.506717
C14	H32	1.090661
C14	H33	1.090337
C14	H31	1.089633
C15	H35	1.090200
C15	H36	1.090338
C15	H34	1.090471

Solvation input


CPCM Dielectric	-0.01686993Eh
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	-2042.19932019	Eh
Nuclear Repulsion	1718.81536460	Eh
Electronic Energy	-3761.01468479	Eh
One Electron Energy	-6233.41580182	Eh
Two Electron Energy	2472.40111703	Eh
Potential Energy	-4079.17099663	Eh
Kinetic Energy	2036.97167644	Eh
Virial Ratio	2.00256638
Dispersion correction	-0.017676783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84616	-8.15946	0.68670
y	-8.41743	8.73376	0.31632
z	11.53361	-10.50396	1.02965
μ [Debye]			3.24694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19932019	Eh
Final Single Point Energy	-2042.21699697
CPCM Dielectric	-0.01686993	Eh
Nuclear Repulsion	1718.8153646	Eh
Dispersion correction	-0.017676783	Eh

Report data

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