Terbufos_CONF264_water

Title:	Terbufos_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391068
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_CONF264_water
S	2.111028	0.226380	-0.876440
S	-0.228014	-1.735090	-0.292971
S	-1.432583	0.761604	-2.248971
P	-1.376272	-0.005227	-0.482955
O	-2.801462	-0.539269	0.010439
O	-0.858391	0.948338	0.693680
C	3.211186	-0.233488	0.529022
C	4.250299	-1.251131	0.081455
C	3.888633	1.083525	0.899135
C	2.419367	-0.758678	1.717802
C	1.227789	-1.276223	-1.303451
C	-3.271568	-0.558956	1.375823
C	-0.603869	2.356665	0.534985
C	-2.533354	-1.539390	2.253926
C	-1.867197	3.170094	0.664059
H	4.924981	-1.477072	0.910621
H	3.797064	-2.194133	-0.227305
H	4.849725	-0.874033	-0.747235
H	4.585925	0.913962	1.721724
H	3.164021	1.830883	1.227233
H	4.456230	1.499335	0.064942
H	1.633684	-0.065247	2.017874
H	1.957206	-1.723104	1.511374
H	3.093732	-0.894493	2.566919
H	0.894644	-1.155640	-2.333530
H	1.878656	-2.150231	-1.273145
H	-3.234976	0.449495	1.789758
H	-4.319193	-0.842165	1.290718
H	0.107245	2.603533	1.322054
H	-0.115294	2.533029	-0.423681
H	-3.042866	-1.593001	3.216639
H	-2.532736	-2.541646	1.825056
H	-1.504099	-1.237373	2.446150
H	-2.361007	2.998026	1.620754
H	-1.617130	4.229875	0.603921
H	-2.571162	2.948021	-0.138417

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	1.843136
S1	C11	1.794510
S2	P4	2.084950
S2	C11	1.830571
S3	P4	1.926139
P4	O5	1.599939
P4	O6	1.600611
O5	C12	1.444182
O6	C13	1.439913
C7	C9	1.526578
C7	C10	1.521841
C7	C8	1.521732
C8	H18	1.090065
C8	H16	1.092594
C8	H17	1.090875
C9	H20	1.091446
C9	H21	1.091303
C9	H19	1.091614
C10	H22	1.090040
C10	H24	1.092801
C10	H23	1.089184
C11	H26	1.090154
C11	H25	1.089306
C12	H27	1.090713
C12	C14	1.509064
C12	H28	1.088563
C13	H29	1.089084
C13	H30	1.090344
C13	C15	1.508086
C14	H32	1.090159
C14	H31	1.090547
C14	H33	1.089739
C15	H35	1.090544
C15	H34	1.090285
C15	H36	1.090344

Solvation input


CPCM Dielectric	-0.02205441Eh
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	-2042.18338488	Eh
Nuclear Repulsion	1750.90643928	Eh
Electronic Energy	-3793.08982416	Eh
One Electron Energy	-6297.34691759	Eh
Two Electron Energy	2504.25709343	Eh
Potential Energy	-4079.15804174	Eh
Kinetic Energy	2036.97465686	Eh
Virial Ratio	2.00255709
Dispersion correction	-0.019201422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80938	-12.87168	0.93770
y	3.24273	-3.36990	-0.12717
z	19.20660	-16.68577	2.52083
μ [Debye]			6.84403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18338488	Eh
Final Single Point Energy	-2042.2025863
CPCM Dielectric	-0.02205441	Eh
Nuclear Repulsion	1750.90643928	Eh
Dispersion correction	-0.019201422	Eh

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