Terbufos_CONF68_water

Title:	Terbufos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390842
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_CONF68_water
S	2.123453	-0.166739	-0.969943
S	-0.037428	-0.894182	1.120989
S	-1.482508	0.038712	-1.805075
P	-1.616120	0.045096	0.116944
O	-2.902920	-0.636848	0.783063
O	-1.807798	1.459653	0.832573
C	3.625921	-0.192656	0.098694
C	4.387463	-1.496253	-0.092504
C	4.458446	0.980928	-0.408417
C	3.272937	0.014971	1.563886
C	1.064038	-1.415637	-0.241914
C	-3.275315	-1.985677	0.435800
C	-1.225195	2.682518	0.340930
C	-4.440508	-1.982736	-0.521195
C	0.223775	2.833616	0.732711
H	3.802478	-2.363388	0.218438
H	4.679031	-1.639058	-1.133276
H	5.296275	-1.487602	0.514472
H	3.943861	1.932449	-0.265511
H	4.703651	0.880113	-1.467205
H	5.398672	1.024440	0.144627
H	4.191920	0.111194	2.147308
H	2.681000	0.918414	1.713216
H	2.719169	-0.828101	1.978339
H	0.450066	-1.834453	-1.036826
H	1.651066	-2.235094	0.173588
H	-2.424208	-2.526404	0.014017
H	-3.536945	-2.474143	1.373617
H	-1.347082	2.733315	-0.743016
H	-1.832285	3.472660	0.780260
H	-4.178460	-1.511708	-1.468752
H	-4.738494	-3.011689	-0.726718
H	-5.301654	-1.463468	-0.099822
H	0.360833	2.734388	1.809679
H	0.861121	2.105959	0.229329
H	0.561424	3.829801	0.443628

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	1.843927
S1	C11	1.792242
S2	P4	2.093470
S2	C11	1.828291
S3	P4	1.926668
P4	O5	1.601442
P4	O6	1.596821
O5	C12	1.441738
O6	C13	1.441020
C7	C8	1.521798
C7	C9	1.525634
C7	C10	1.521346
C8	H17	1.090235
C8	H16	1.091245
C8	H18	1.092902
C9	H20	1.091477
C9	H19	1.091152
C9	H21	1.091685
C10	H22	1.092781
C10	H23	1.090366
C10	H24	1.090505
C11	H26	1.090300
C11	H25	1.088234
C12	H27	1.093009
C12	H28	1.089289
C12	C14	1.507821
C13	C15	1.508588
C13	H29	1.091960
C13	H30	1.088987
C14	H33	1.090306
C14	H31	1.090138
C14	H32	1.090770
C15	H36	1.090853
C15	H34	1.090179
C15	H35	1.090453

Solvation input


CPCM Dielectric	-0.02024830Eh
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	-2042.18546299	Eh
Nuclear Repulsion	1717.29982781	Eh
Electronic Energy	-3759.48529079	Eh
One Electron Energy	-6230.15829095	Eh
Two Electron Energy	2470.67300016	Eh
Potential Energy	-4079.17139299	Eh
Kinetic Energy	2036.98593000	Eh
Virial Ratio	2.00255256
Dispersion correction	-0.018099584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.59116	-16.43750	1.15366
y	0.19896	-0.87655	-0.67760
z	4.02256	-3.03171	0.99085
μ [Debye]			4.23181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18546299	Eh
Final Single Point Energy	-2042.20356257
CPCM Dielectric	-0.0202483	Eh
Nuclear Repulsion	1717.29982781	Eh
Dispersion correction	-0.018099584	Eh

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