Terbufos_CONF216_octanol

Title:	Terbufos_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391481
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_CONF216_octanol
S	2.097082	-1.213232	-1.006994
S	0.440192	0.647685	0.809519
S	-1.536738	0.651615	-1.997016
P	-1.451488	0.738911	-0.072305
O	-2.345941	-0.343491	0.701172
O	-1.964811	2.081892	0.626592
C	3.549586	-1.491803	0.095632
C	3.192405	-1.250285	1.554826
C	3.902704	-2.959862	-0.122041
C	4.711424	-0.602798	-0.327275
C	1.569828	0.453784	-0.616261
C	-2.564135	-1.680619	0.216768
C	-3.329576	2.526521	0.461171
C	-1.392143	-2.593532	0.478828
C	-3.409306	3.962211	0.907476
H	4.037995	-1.534391	2.186558
H	2.985539	-0.199333	1.762117
H	2.328484	-1.837229	1.866481
H	4.784983	-3.213941	0.469037
H	4.135930	-3.173520	-1.166760
H	3.093089	-3.622042	0.188632
H	4.474830	0.458486	-0.231644
H	5.577972	-0.795218	0.310994
H	5.006281	-0.791355	-1.360317
H	2.423951	1.096245	-0.404774
H	1.078295	0.862224	-1.499282
H	-3.451612	-2.027008	0.746131
H	-2.803847	-1.645941	-0.848490
H	-3.623933	2.429499	-0.587097
H	-3.988066	1.893469	1.059048
H	-1.129685	-2.618839	1.536941
H	-1.663812	-3.606643	0.178232
H	-0.505426	-2.308004	-0.088371
H	-3.134817	4.073305	1.956740
H	-2.765132	4.604733	0.307230
H	-4.434519	4.315363	0.793078

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	1.791539
S1	C7	1.844764
S2	C11	1.829351
S2	P4	2.089112
S3	P4	1.928575
P4	O6	1.598610
P4	O5	1.603093
O5	C12	1.438808
O6	C13	1.444868
C7	C9	1.525540
C7	C8	1.521564
C7	C10	1.522842
C8	H16	1.093080
C8	H18	1.089950
C8	H17	1.090992
C9	H19	1.091946
C9	H20	1.091550
C9	H21	1.091090
C10	H22	1.091534
C10	H23	1.093306
C10	H24	1.090720
C11	H25	1.089499
C11	H26	1.090025
C12	C14	1.508526
C12	H27	1.089874
C12	H28	1.092446
C13	H29	1.093126
C13	C15	1.505573
C13	H30	1.091705
C14	H31	1.090471
C14	H33	1.090646
C14	H32	1.091126
C15	H36	1.090351
C15	H34	1.090248
C15	H35	1.089995

Solvation input


CPCM Dielectric	-0.01648518Eh
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	-2042.19873276	Eh
Nuclear Repulsion	1684.51484099	Eh
Electronic Energy	-3726.71357375	Eh
One Electron Energy	-6164.58640928	Eh
Two Electron Energy	2437.87283553	Eh
Potential Energy	-4079.16074205	Eh
Kinetic Energy	2036.96200929	Eh
Virial Ratio	2.00257085
Dispersion correction	-0.016967751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50388	-12.20268	0.30120
y	-7.94010	7.63610	-0.30400
z	7.67846	-6.56395	1.11451
μ [Debye]			3.03453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19873276	Eh
Final Single Point Energy	-2042.21570051
CPCM Dielectric	-0.01648518	Eh
Nuclear Repulsion	1684.51484099	Eh
Dispersion correction	-0.016967751	Eh

Report data

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