Terbufos_CONF72_water

Title:	Terbufos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390840
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_CONF72_water
S	1.961155	-0.656228	-1.020686
S	0.362024	0.781869	1.198224
S	-1.369457	0.626983	-1.719427
P	-1.475749	0.610296	0.203980
O	-2.225137	-0.624487	0.887196
O	-2.359858	1.745724	0.905838
C	3.368971	-1.339363	-0.045125
C	3.044550	-1.407379	1.440246
C	3.552421	-2.748601	-0.602547
C	4.623331	-0.510300	-0.285422
C	1.562688	0.876393	-0.180028
C	-2.284648	-1.935259	0.291231
C	-2.085936	3.138339	0.652595
C	-1.014564	-2.723271	0.491602
C	-3.143154	3.727314	-0.246540
H	3.854845	-1.922307	1.961929
H	2.955902	-0.417720	1.889793
H	2.120500	-1.953801	1.630004
H	3.748984	-2.740631	-1.676329
H	2.673750	-3.369418	-0.420377
H	4.405618	-3.225161	-0.115426
H	4.503205	0.521664	0.049311
H	5.462660	-0.934563	0.271127
H	4.893063	-0.494024	-1.341382
H	2.453268	1.327684	0.258767
H	1.181167	1.576472	-0.920768
H	-3.126820	-2.421891	0.780631
H	-2.524555	-1.840839	-0.769595
H	-2.078090	3.626626	1.626376
H	-1.091574	3.266281	0.217087
H	-1.164653	-3.730951	0.102148
H	-0.170643	-2.282096	-0.039975
H	-0.756454	-2.807904	1.547286
H	-3.137307	3.256952	-1.229389
H	-4.138403	3.623466	0.185121
H	-2.946343	4.790938	-0.380689

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	1.792877
S1	C7	1.844001
S2	C11	1.830330
S2	P4	2.096513
S3	P4	1.926414
P4	O5	1.597828
P4	O6	1.601078
O5	C12	1.441124
O6	C13	1.441715
C7	C8	1.521907
C7	C9	1.526540
C7	C10	1.522664
C8	H16	1.092649
C8	H18	1.090162
C8	H17	1.090585
C9	H19	1.091654
C9	H20	1.091175
C9	H21	1.091944
C10	H23	1.092803
C10	H24	1.089987
C10	H22	1.091525
C11	H25	1.090567
C11	H26	1.088285
C12	C14	1.508053
C12	H27	1.088842
C12	H28	1.091706
C13	H30	1.093065
C13	H29	1.089374
C13	C15	1.507662
C14	H33	1.090070
C14	H31	1.090697
C14	H32	1.090602
C15	H34	1.089618
C15	H35	1.089787
C15	H36	1.089966

Solvation input


CPCM Dielectric	-0.02036722Eh
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	-2042.18522315	Eh
Nuclear Repulsion	1718.19472479	Eh
Electronic Energy	-3760.37994794	Eh
One Electron Energy	-6231.99204567	Eh
Two Electron Energy	2471.61209773	Eh
Potential Energy	-4079.16414312	Eh
Kinetic Energy	2036.97891996	Eh
Virial Ratio	2.00255589
Dispersion correction	-0.018044260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.96100	-14.61982	1.34119
y	-7.60043	7.70454	0.10411
z	2.80701	-1.85563	0.95138
μ [Debye]			4.18799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18522315	Eh
Final Single Point Energy	-2042.20326741
CPCM Dielectric	-0.02036722	Eh
Nuclear Repulsion	1718.19472479	Eh
Dispersion correction	-0.018044260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License