Terbufos_CONF416_water

Title:	Terbufos_CONF416_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390966
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_CONF416_water
S	1.552125	-1.543930	-0.302124
S	-0.248566	-0.442872	1.779567
S	-0.165014	2.052431	-0.561256
P	-1.261902	0.839574	0.455803
O	-2.271874	-0.071232	-0.389284
O	-2.285033	1.473521	1.506782
C	3.256682	-1.242090	-0.933778
C	4.286141	-1.709983	0.084603
C	3.335156	-2.093652	-2.197361
C	3.460504	0.225574	-1.281196
C	1.433792	-0.424647	1.110940
C	-1.843476	-0.903468	-1.486609
C	-2.903240	2.760588	1.279457
C	-1.999480	-2.357515	-1.119868
C	-3.890862	2.751813	0.139390
H	5.293438	-1.572292	-0.316238
H	4.227234	-1.143939	1.015571
H	4.160578	-2.766814	0.321201
H	2.614686	-1.767140	-2.948881
H	3.156842	-3.149771	-1.987925
H	4.332358	-2.007011	-2.633086
H	3.454562	0.866977	-0.399321
H	4.433062	0.352982	-1.762564
H	2.693906	0.585002	-1.967593
H	2.067809	-0.748062	1.937014
H	1.699635	0.598215	0.846972
H	-2.477134	-0.640855	-2.333248
H	-0.811677	-0.675372	-1.760770
H	-3.398110	2.993788	2.220146
H	-2.123233	3.506322	1.115455
H	-3.033011	-2.597228	-0.868824
H	-1.709652	-2.975252	-1.970141
H	-1.364798	-2.630038	-0.277060
H	-4.388906	3.721204	0.104709
H	-3.406644	2.600160	-0.825443
H	-4.656300	1.987868	0.273177

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	1.842718
S1	C11	1.806529
S2	P4	2.103299
S2	C11	1.810448
S3	P4	1.925771
P4	O6	1.597887
P4	O5	1.601182
O5	C12	1.442312
O6	C13	1.445821
C7	C10	1.521933
C7	C9	1.525765
C7	C8	1.521778
C8	H16	1.092831
C8	H18	1.090246
C8	H17	1.091136
C9	H21	1.091684
C9	H19	1.091086
C9	H20	1.091351
C10	H23	1.092619
C10	H22	1.090475
C10	H24	1.089955
C11	H26	1.089311
C11	H25	1.090400
C12	C14	1.507677
C12	H27	1.089626
C12	H28	1.091696
C13	H30	1.091525
C13	H29	1.088198
C13	C15	1.508386
C14	H33	1.089686
C14	H31	1.090262
C14	H32	1.090213
C15	H35	1.090123
C15	H34	1.090399
C15	H36	1.089682

Solvation input


CPCM Dielectric	-0.01781758Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18423650	Eh
Nuclear Repulsion	1716.65674043	Eh
Electronic Energy	-3758.84097693	Eh
One Electron Energy	-6229.04541310	Eh
Two Electron Energy	2470.20443617	Eh
Potential Energy	-4079.16354620	Eh
Kinetic Energy	2036.97930970	Eh
Virial Ratio	2.00255522
Dispersion correction	-0.018035300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.31875	-10.73145	0.58730
y	-6.44563	6.28486	-0.16078
z	-11.62876	11.29417	-0.33459
μ [Debye]			1.76599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1842365	Eh
Final Single Point Energy	-2042.2022718
CPCM Dielectric	-0.01781758	Eh
Nuclear Repulsion	1716.65674043	Eh
Dispersion correction	-0.018035300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License