Terbufos_CONF532_water

Title:	Terbufos_CONF532_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390905
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_CONF532_water
S	2.462231	-1.913691	0.537769
S	0.140397	-0.721695	-0.953298
S	-2.485533	1.044495	-1.930899
P	-1.406971	0.549916	-0.414821
O	-2.164300	-0.153285	0.815502
O	-0.626195	1.725659	0.341944
C	3.579454	-0.461896	0.273329
C	4.936406	-0.955678	0.766851
C	3.666223	-0.115147	-1.207687
C	3.132551	0.741725	1.086387
C	0.813619	-1.229333	0.680830
C	-3.324995	-0.989176	0.634513
C	-1.208635	3.032965	0.539013
C	-3.004327	-2.317418	-0.004724
C	-2.335142	3.034293	1.541491
H	4.923375	-1.172469	1.835250
H	5.259176	-1.855435	0.239543
H	5.689107	-0.185587	0.587459
H	2.709890	0.224824	-1.602147
H	3.992877	-0.971155	-1.798627
H	4.391746	0.688979	-1.354528
H	3.893204	1.522004	1.013035
H	2.200819	1.170634	0.716391
H	3.006509	0.498254	2.141982
H	0.187779	-2.027312	1.078360
H	0.786148	-0.396782	1.380349
H	-3.720103	-1.128640	1.639106
H	-4.070374	-0.444171	0.052517
H	-0.380858	3.648871	0.884838
H	-1.539097	3.424499	-0.424972
H	-3.904981	-2.932078	0.000553
H	-2.686070	-2.209605	-1.041424
H	-2.231215	-2.854021	0.545616
H	-2.631879	4.066675	1.728814
H	-3.214262	2.502875	1.176947
H	-2.028395	2.598098	2.491791

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	1.790736
S1	C7	1.850898
S2	C11	1.838831
S2	P4	2.073958
S3	P4	1.925200
P4	O5	1.606777
P4	O6	1.601461
O5	C12	1.441764
O6	C13	1.444687
C7	C8	1.526009
C7	C9	1.523539
C7	C10	1.519700
C8	H16	1.090250
C8	H17	1.091694
C8	H18	1.091687
C9	H21	1.092961
C9	H19	1.088922
C9	H20	1.090258
C10	H23	1.090406
C10	H22	1.092158
C10	H24	1.090617
C11	H26	1.087760
C11	H25	1.089255
C12	H28	1.091485
C12	H27	1.088470
C12	C14	1.508535
C13	H30	1.091683
C13	H29	1.088187
C13	C15	1.507973
C14	H32	1.089797
C14	H31	1.090418
C14	H33	1.090192
C15	H35	1.090023
C15	H36	1.089693
C15	H34	1.090392

Solvation input


CPCM Dielectric	-0.01943431Eh
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	-2042.18648376	Eh
Nuclear Repulsion	1700.13483112	Eh
Electronic Energy	-3742.32131488	Eh
One Electron Energy	-6195.36963239	Eh
Two Electron Energy	2453.04831751	Eh
Potential Energy	-4079.15682206	Eh
Kinetic Energy	2036.97033830	Eh
Virial Ratio	2.00256074
Dispersion correction	-0.018153718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09884	-10.91986	0.17898
y	3.21049	-2.70126	0.50923
z	11.46513	-9.47644	1.98870
μ [Debye]			5.23774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18648376	Eh
Final Single Point Energy	-2042.20463748
CPCM Dielectric	-0.01943431	Eh
Nuclear Repulsion	1700.13483112	Eh
Dispersion correction	-0.018153718	Eh

Report data

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