Terbufos_CONF337_octanol

Title:	Terbufos_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391382
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_CONF337_octanol
S	1.948638	-1.011681	1.027127
S	0.488594	0.852672	-0.970454
S	-2.624591	0.427661	-2.002370
P	-1.456989	0.327510	-0.473795
O	-1.248079	-1.095446	0.213818
O	-1.881891	1.214146	0.796595
C	3.632163	-1.096758	0.280345
C	4.590558	-0.162596	1.005728
C	4.052793	-2.547857	0.497214
C	3.589335	-0.780106	-1.207260
C	1.374658	0.641103	0.626707
C	-2.295982	-2.076884	0.334642
C	-2.589040	2.461576	0.678895
C	-3.304749	-1.737538	1.404093
C	-1.724141	3.587822	0.169102
H	5.594678	-0.258294	0.584344
H	4.301625	0.885043	0.905979
H	4.648966	-0.396689	2.069304
H	3.388921	-3.244041	-0.017449
H	4.069171	-2.813456	1.556010
H	5.060832	-2.699003	0.105536
H	3.319907	0.259323	-1.400913
H	4.578972	-0.938188	-1.643869
H	2.882687	-1.418902	-1.736951
H	0.728651	0.981750	1.434775
H	2.206598	1.345025	0.586678
H	-2.780431	-2.209158	-0.635407
H	-1.774980	-3.002449	0.575478
H	-3.463378	2.321129	0.039880
H	-2.942918	2.672633	1.687459
H	-3.916183	-0.874213	1.139596
H	-3.976686	-2.587505	1.532972
H	-2.824070	-1.546133	2.363731
H	-2.293996	4.516675	0.221747
H	-0.826035	3.713221	0.774459
H	-1.428204	3.442699	-0.869677

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	1.843686
S1	C11	1.794849
S2	C11	1.838694
S2	P4	2.075514
S3	P4	1.926101
P4	O5	1.594133
P4	O6	1.606411
O5	C12	1.440805
O6	C13	1.438748
C7	C10	1.521536
C7	C9	1.526319
C7	C8	1.522288
C8	H17	1.091320
C8	H18	1.090598
C8	H16	1.093151
C9	H20	1.091723
C9	H19	1.090998
C9	H21	1.091970
C10	H22	1.091103
C10	H23	1.093160
C10	H24	1.089947
C11	H26	1.090519
C11	H25	1.089192
C12	H28	1.089089
C12	H27	1.092329
C12	C14	1.508805
C13	H30	1.089484
C13	C15	1.508764
C13	H29	1.092031
C14	H33	1.090226
C14	H31	1.090477
C14	H32	1.091125
C15	H36	1.089817
C15	H34	1.090997
C15	H35	1.090310

Solvation input


CPCM Dielectric	-0.01861955Eh
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	-2042.19916804	Eh
Nuclear Repulsion	1698.63599620	Eh
Electronic Energy	-3740.83516424	Eh
One Electron Energy	-6192.80060206	Eh
Two Electron Energy	2451.96543783	Eh
Potential Energy	-4079.14570746	Eh
Kinetic Energy	2036.94653942	Eh
Virial Ratio	2.00257868
Dispersion correction	-0.017414728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82125	-13.89387	0.92738
y	-1.92018	2.34637	0.42619
z	9.58670	-8.09917	1.48753
μ [Debye]			4.58541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19916804	Eh
Final Single Point Energy	-2042.21658276
CPCM Dielectric	-0.01861955	Eh
Nuclear Repulsion	1698.6359962	Eh
Dispersion correction	-0.017414728	Eh

Report data

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