Terbufos_CONF288_octanol

Title:	Terbufos_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391416
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_CONF288_octanol
S	2.069898	0.083129	1.421902
S	0.033499	-1.074652	-0.622212
S	-2.521751	0.412965	-1.981511
P	-1.591023	0.185900	-0.311156
O	-2.415804	-0.388919	0.929821
O	-1.035674	1.480652	0.437385
C	3.518004	-0.302455	0.335478
C	3.346483	0.352374	-1.030384
C	4.704563	0.324427	1.062904
C	3.728324	-1.801755	0.196635
C	0.828876	-1.151968	1.028285
C	-3.511452	-1.309234	0.767939
C	-0.199958	2.429603	-0.254636
C	-3.075254	-2.692640	0.351821
C	-1.002755	3.630767	-0.688318
H	2.486252	-0.044052	-1.568325
H	3.219450	1.431990	-0.941337
H	4.233698	0.169808	-1.642925
H	4.884819	-0.148843	2.028996
H	4.564369	1.394547	1.229555
H	5.606322	0.205660	0.457985
H	4.664722	-1.986804	-0.335122
H	3.795679	-2.296758	1.166482
H	2.938890	-2.284355	-0.381846
H	1.235606	-2.159648	1.104866
H	0.063365	-1.076379	1.801257
H	-3.992219	-1.334668	1.744756
H	-4.226639	-0.895361	0.054045
H	0.579561	2.706057	0.452975
H	0.292902	1.958931	-1.109331
H	-2.669278	-2.711687	-0.659419
H	-2.332195	-3.106036	1.034312
H	-3.945168	-3.350720	0.368379
H	-1.754599	3.365285	-1.430894
H	-1.500095	4.106229	0.157756
H	-0.332114	4.365340	-1.136154

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	1.794585
S1	C7	1.850947
S2	P4	2.079620
S2	C11	1.833778
S3	P4	1.925591
P4	O5	1.597093
P4	O6	1.595340
O5	C12	1.440010
O6	C13	1.441465
C7	C10	1.520333
C7	C8	1.524401
C7	C9	1.526451
C8	H16	1.089280
C8	H18	1.093475
C8	H17	1.090705
C9	H21	1.092338
C9	H20	1.092055
C9	H19	1.090784
C10	H22	1.092634
C10	H24	1.091214
C10	H23	1.090948
C11	H25	1.089364
C11	H26	1.090507
C12	H27	1.089016
C12	H28	1.091983
C12	C14	1.509051
C13	H30	1.093136
C13	C15	1.508429
C13	H29	1.088481
C14	H33	1.090914
C14	H31	1.089856
C14	H32	1.090333
C15	H36	1.090832
C15	H34	1.089573
C15	H35	1.090528

Solvation input


CPCM Dielectric	-0.01679678Eh
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	-2042.19889203	Eh
Nuclear Repulsion	1716.90050321	Eh
Electronic Energy	-3759.09939524	Eh
One Electron Energy	-6228.89220618	Eh
Two Electron Energy	2469.79281094	Eh
Potential Energy	-4079.16122967	Eh
Kinetic Energy	2036.96233765	Eh
Virial Ratio	2.00257077
Dispersion correction	-0.018586687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08320	-16.77847	1.30474
y	-1.50652	0.70529	-0.80123
z	2.70917	-1.84153	0.86763
μ [Debye]			4.47320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19889203	Eh
Final Single Point Energy	-2042.21747871
CPCM Dielectric	-0.01679678	Eh
Nuclear Repulsion	1716.90050321	Eh
Dispersion correction	-0.018586687	Eh

Report data

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