Terbufos_CONF53_water

Title:	Terbufos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390906
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_CONF53_water
S	2.135715	-0.375465	-0.911709
S	0.058430	-0.766101	1.340919
S	-1.406051	-0.346595	-1.728573
P	-1.572657	-0.162027	0.183348
O	-2.739281	-1.000375	0.887907
O	-1.900499	1.311871	0.726456
C	3.673884	-0.141627	0.076553
C	4.433112	0.943930	-0.678774
C	3.366410	0.329479	1.489918
C	4.485538	-1.428349	0.100213
C	1.159856	-1.508112	0.080187
C	-4.024371	-1.200751	0.259001
C	-1.394457	2.506542	0.101683
C	-4.857818	0.054618	0.192421
C	0.067126	2.749026	0.386278
H	5.386228	1.132815	-0.182797
H	4.649465	0.648683	-1.706145
H	3.878882	1.882451	-0.701187
H	2.858602	-0.434347	2.080069
H	2.750386	1.228859	1.493367
H	4.301836	0.559993	2.005632
H	3.953712	-2.240150	0.598218
H	4.737802	-1.757416	-0.907345
H	5.417001	-1.269700	0.647603
H	0.561791	-2.116843	-0.594081
H	1.801368	-2.187880	0.640387
H	-3.872928	-1.624095	-0.735548
H	-4.510937	-1.956208	0.872748
H	-1.579788	2.456601	-0.973088
H	-2.006823	3.309535	0.508007
H	-4.445994	0.789079	-0.499299
H	-5.853592	-0.207664	-0.165553
H	-4.967537	0.516984	1.172671
H	0.340292	3.724881	-0.016205
H	0.272225	2.759469	1.456556
H	0.708682	2.003243	-0.084110

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	1.843178
S1	C11	1.794170
S2	P4	2.089335
S2	C11	1.831165
S3	P4	1.928021
P4	O5	1.600076
P4	O6	1.604625
O5	C12	1.444690
O6	C13	1.440020
C7	C9	1.521211
C7	C8	1.524920
C7	C10	1.521511
C8	H17	1.090629
C8	H18	1.090181
C8	H16	1.090917
C9	H21	1.092758
C9	H20	1.090129
C9	H19	1.090677
C10	H22	1.090811
C10	H23	1.089539
C10	H24	1.091984
C11	H25	1.087599
C11	H26	1.089700
C12	C14	1.508316
C12	H28	1.088185
C12	H27	1.091459
C13	C15	1.508648
C13	H29	1.091776
C13	H30	1.088526
C14	H33	1.089362
C14	H32	1.090185
C14	H31	1.089729
C15	H35	1.089803
C15	H34	1.090369
C15	H36	1.090436

Solvation input


CPCM Dielectric	-0.01944857Eh
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	-2042.18455834	Eh
Nuclear Repulsion	1718.74290915	Eh
Electronic Energy	-3760.92746750	Eh
One Electron Energy	-6233.30378961	Eh
Two Electron Energy	2472.37632212	Eh
Potential Energy	-4079.18216368	Eh
Kinetic Energy	2036.99760534	Eh
Virial Ratio	2.00254637
Dispersion correction	-0.018222131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81794	-14.31634	0.50161
y	7.79581	-7.48067	0.31513
z	3.27459	-2.42892	0.84567
μ [Debye]			2.62443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18455834	Eh
Final Single Point Energy	-2042.20278047
CPCM Dielectric	-0.01944857	Eh
Nuclear Repulsion	1718.74290915	Eh
Dispersion correction	-0.018222131	Eh

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