Terbufos_CONF272_octanol

Title:	Terbufos_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391429
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_CONF272_octanol
S	2.092723	0.115652	-0.932288
S	-0.060705	-1.444927	0.663157
S	-1.604964	0.245557	-1.865065
P	-1.381812	0.033645	0.039690
O	-2.698897	-0.355686	0.867955
O	-0.896161	1.313162	0.858585
C	3.522435	-0.003092	0.225809
C	4.235292	1.335650	0.053146
C	3.062267	-0.166793	1.666821
C	4.446588	-1.142419	-0.181375
C	1.173416	-1.404950	-0.688038
C	-3.610335	-1.378463	0.428170
C	-1.410106	2.632298	0.568793
C	-5.002676	-0.997495	0.859155
C	-0.385272	3.446771	-0.177750
H	3.600982	2.173907	0.346637
H	5.126724	1.358424	0.683520
H	4.557904	1.497110	-0.977206
H	2.588234	-1.132904	1.841001
H	2.356430	0.611847	1.956383
H	3.925718	-0.106292	2.334478
H	4.803197	-1.024019	-1.204917
H	5.318316	-1.167428	0.477606
H	3.962044	-2.117105	-0.102846
H	0.653356	-1.618475	-1.621152
H	1.834648	-2.249024	-0.489251
H	-3.560428	-1.484422	-0.658129
H	-3.304946	-2.327520	0.873257
H	-2.344745	2.571138	0.006782
H	-1.638770	3.077584	1.536946
H	-5.698276	-1.782101	0.559984
H	-5.073710	-0.884600	1.941396
H	-5.323901	-0.067702	0.388768
H	0.556376	3.502758	0.369558
H	-0.189382	3.033591	-1.166719
H	-0.759379	4.463436	-0.305680

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	1.843737
S1	C11	1.793604
S2	P4	2.078511
S2	C11	1.830405
S3	P4	1.929455
P4	O6	1.594870
P4	O5	1.603844
O5	C12	1.438820
O6	C13	1.445074
C7	C9	1.521535
C7	C8	1.526502
C7	C10	1.522473
C8	H16	1.091403
C8	H18	1.091684
C8	H17	1.092035
C9	H21	1.093149
C9	H20	1.090107
C9	H19	1.090145
C10	H24	1.091312
C10	H23	1.093065
C10	H22	1.090333
C11	H26	1.090507
C11	H25	1.089384
C12	H27	1.092595
C12	H28	1.091821
C12	C14	1.506485
C13	H29	1.092313
C13	H30	1.089902
C13	C15	1.506976
C14	H32	1.090430
C14	H33	1.090396
C14	H31	1.090399
C15	H34	1.090588
C15	H35	1.089564
C15	H36	1.090839

Solvation input


CPCM Dielectric	-0.01748299Eh
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	-2042.20002101	Eh
Nuclear Repulsion	1712.19690904	Eh
Electronic Energy	-3754.39693006	Eh
One Electron Energy	-6220.27523508	Eh
Two Electron Energy	2465.87830502	Eh
Potential Energy	-4079.16266551	Eh
Kinetic Energy	2036.96264450	Eh
Virial Ratio	2.00257117
Dispersion correction	-0.017244642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.03078	-11.65227	0.37851
y	4.92009	-5.27859	-0.35851
z	6.39894	-5.37791	1.02103
μ [Debye]			2.91400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20002101	Eh
Final Single Point Energy	-2042.21726565
CPCM Dielectric	-0.01748299	Eh
Nuclear Repulsion	1712.19690904	Eh
Dispersion correction	-0.017244642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License