Terbufos_CONF181_octanol

Title:	Terbufos_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391499
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_CONF181_octanol
S	2.438302	-1.471199	0.719389
S	-0.265032	-0.256153	1.177410
S	-1.222768	0.284833	-2.037822
P	-1.706466	0.427686	-0.174031
O	-3.113783	-0.209255	0.237333
O	-1.996745	1.884489	0.413026
C	3.230643	-0.241291	-0.405823
C	2.550578	1.117694	-0.319428
C	4.664485	-0.151086	0.108623
C	3.221889	-0.758800	-1.837786
C	0.713701	-1.475843	0.223590
C	-3.630307	-1.406338	-0.368888
C	-1.069056	2.972643	0.222403
C	-2.865404	-2.649421	0.016887
C	-0.445982	3.383777	1.531217
H	3.114931	1.840936	-0.914430
H	1.536574	1.092794	-0.720222
H	2.505547	1.486608	0.705439
H	5.231789	0.542402	-0.515658
H	5.173091	-1.116503	0.070018
H	4.706944	0.216125	1.135425
H	2.210747	-0.859811	-2.235590
H	3.751341	-0.057967	-2.488697
H	3.714744	-1.727997	-1.917343
H	0.596098	-1.279148	-0.842780
H	0.321448	-2.470486	0.429523
H	-4.659917	-1.465794	-0.020525
H	-3.651584	-1.283856	-1.453763
H	-0.302165	2.702743	-0.506933
H	-1.650094	3.788721	-0.206280
H	-1.866473	-2.674190	-0.420215
H	-2.779642	-2.754461	1.098488
H	-3.401068	-3.521452	-0.361055
H	0.176165	4.263923	1.365114
H	-1.202643	3.647673	2.270568
H	0.188061	2.600232	1.944615

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	1.845692
S1	C11	1.794460
S2	P4	2.090876
S2	C11	1.831757
S3	P4	1.930826
P4	O6	1.597239
P4	O5	1.598579
O5	C12	1.437814
O6	C13	1.442575
C7	C8	1.522101
C7	C9	1.526006
C7	C10	1.522633
C8	H18	1.090173
C8	H16	1.093435
C8	H17	1.090624
C9	H21	1.091315
C9	H19	1.092010
C9	H20	1.091879
C10	H24	1.090219
C10	H22	1.091265
C10	H23	1.093239
C11	H26	1.088846
C11	H25	1.090717
C12	H27	1.088572
C12	H28	1.091975
C12	C14	1.509687
C13	H29	1.092199
C13	H30	1.089659
C13	C15	1.506734
C14	H32	1.090068
C14	H33	1.090969
C14	H31	1.090658
C15	H36	1.089427
C15	H34	1.090557
C15	H35	1.090329

Solvation input


CPCM Dielectric	-0.01632243Eh
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	-2042.19716664	Eh
Nuclear Repulsion	1720.98728317	Eh
Electronic Energy	-3763.18444981	Eh
One Electron Energy	-6236.88618301	Eh
Two Electron Energy	2473.70173320	Eh
Potential Energy	-4079.16284805	Eh
Kinetic Energy	2036.96568142	Eh
Virial Ratio	2.00256827
Dispersion correction	-0.019199910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18525	-14.80680	0.37845
y	2.06160	-2.02140	0.04020
z	-2.34320	2.22411	-0.11910
μ [Debye]			1.01360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19716664	Eh
Final Single Point Energy	-2042.21636655
CPCM Dielectric	-0.01632243	Eh
Nuclear Repulsion	1720.98728317	Eh
Dispersion correction	-0.019199910	Eh

Report data

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