Terbufos_CONF264_octanol

Title:	Terbufos_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391437
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_CONF264_octanol
S	2.118460	0.245155	-0.850700
S	-0.225426	-1.716807	-0.283019
S	-1.466585	0.739514	-2.261344
P	-1.399523	-0.003853	-0.486519
O	-2.813389	-0.554533	0.018978
O	-0.894175	0.971583	0.677701
C	3.225792	-0.239811	0.540806
C	4.257631	-1.256213	0.072618
C	3.914021	1.068863	0.921844
C	2.441376	-0.775990	1.730060
C	1.227032	-1.248616	-1.291030
C	-3.280941	-0.580490	1.382842
C	-0.626439	2.373509	0.499328
C	-2.535278	-1.554501	2.261950
C	-1.877531	3.202297	0.643580
H	4.939280	-1.497208	0.892308
H	3.799324	-2.194129	-0.244871
H	4.852509	-0.872168	-0.756630
H	4.617668	0.886902	1.736732
H	3.198031	1.817672	1.265508
H	4.477556	1.493200	0.088870
H	1.657865	-0.085564	2.043404
H	1.976012	-1.737981	1.518536
H	3.119954	-0.922366	2.574679
H	0.889338	-1.112577	-2.318269
H	1.874614	-2.125844	-1.280297
H	-3.254885	0.427522	1.799576
H	-4.326510	-0.873395	1.298598
H	0.101913	2.622447	1.270336
H	-0.153728	2.537721	-0.469649
H	-3.045734	-1.612535	3.224589
H	-2.526241	-2.557889	1.834881
H	-1.508545	-1.244624	2.456567
H	-2.354161	3.049675	1.612615
H	-1.617773	4.259096	0.564750
H	-2.601165	2.979181	-0.141393

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	1.843276
S1	C11	1.794404
S2	P4	2.086655
S2	C11	1.828913
S3	P4	1.925382
P4	O5	1.599310
P4	O6	1.600706
O5	C12	1.442014
O6	C13	1.438366
C7	C9	1.526917
C7	C10	1.522209
C7	C8	1.522158
C8	H18	1.090423
C8	H16	1.092985
C8	H17	1.091115
C9	H20	1.091541
C9	H21	1.091549
C9	H19	1.091912
C10	H22	1.090304
C10	H24	1.093286
C10	H23	1.089373
C11	H26	1.090416
C11	H25	1.089846
C12	H27	1.091070
C12	C14	1.509153
C12	H28	1.089084
C13	H29	1.089459
C13	H30	1.090568
C13	C15	1.507624
C14	H32	1.090531
C14	H31	1.091149
C14	H33	1.089991
C15	H35	1.091106
C15	H34	1.090641
C15	H36	1.090692

Solvation input


CPCM Dielectric	-0.01873533Eh
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	-2042.19521000	Eh
Nuclear Repulsion	1746.88959515	Eh
Electronic Energy	-3789.08480515	Eh
One Electron Energy	-6289.22188553	Eh
Two Electron Energy	2500.13708038	Eh
Potential Energy	-4079.15541131	Eh
Kinetic Energy	2036.96020131	Eh
Virial Ratio	2.00257001
Dispersion correction	-0.019055527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01921	-13.12151	0.89771
y	3.18333	-3.29533	-0.11200
z	19.14927	-16.74177	2.40750
μ [Debye]			6.53716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19521	Eh
Final Single Point Energy	-2042.21426552
CPCM Dielectric	-0.01873533	Eh
Nuclear Repulsion	1746.88959515	Eh
Dispersion correction	-0.019055527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License