Terbufos_CONF325_water

Title:	Terbufos_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391017
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_CONF325_water
S	1.784246	-1.587961	0.668576
S	-0.231949	0.355244	1.705026
S	-0.076555	2.128267	-1.208818
P	-1.023100	0.803757	-0.180839
O	-1.212595	-0.541253	-1.007900
O	-2.518349	1.165036	0.261934
C	3.162468	-1.381330	-0.537587
C	3.508939	-2.807591	-0.951997
C	2.692574	-0.585382	-1.746276
C	4.360568	-0.720659	0.128035
C	1.516229	0.090415	1.290331
C	-1.735734	-1.783372	-0.485183
C	-2.875564	2.452695	0.808648
C	-3.231085	-1.888881	-0.655344
C	-4.264478	2.804373	0.344931
H	2.655678	-3.319126	-1.400513
H	4.306987	-2.783072	-1.696531
H	3.859278	-3.402142	-0.107395
H	1.840859	-1.064219	-2.230070
H	3.501671	-0.515179	-2.477587
H	2.400868	0.432289	-1.486481
H	4.141443	0.298558	0.450009
H	4.695379	-1.287141	0.997585
H	5.191660	-0.665385	-0.579428
H	2.060283	0.263737	2.217974
H	1.830613	0.846431	0.570618
H	-1.226542	-2.560034	-1.052646
H	-1.446554	-1.898777	0.560697
H	-2.826640	2.387494	1.896487
H	-2.156695	3.206180	0.480609
H	-3.539703	-2.897389	-0.376986
H	-3.772470	-1.191457	-0.018306
H	-3.531785	-1.725523	-1.690207
H	-4.311897	2.889768	-0.740493
H	-4.998015	2.067260	0.671370
H	-4.547659	3.767199	0.770107

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	1.843101
S1	C11	1.809795
S2	P4	2.093698
S2	C11	1.816104
S3	P4	1.925361
P4	O6	1.600731
P4	O5	1.590280
O5	C12	1.445603
O6	C13	1.443802
C7	C10	1.521507
C7	C8	1.525122
C7	C9	1.521599
C8	H17	1.091702
C8	H16	1.091279
C8	H18	1.090679
C9	H20	1.092878
C9	H21	1.090064
C9	H19	1.090303
C10	H22	1.091094
C10	H24	1.092828
C10	H23	1.090467
C11	H26	1.090130
C11	H25	1.089292
C12	H28	1.091242
C12	H27	1.088345
C12	C14	1.508695
C13	H29	1.090889
C13	C15	1.505919
C13	H30	1.091843
C14	H33	1.089976
C14	H32	1.088722
C14	H31	1.090787
C15	H35	1.089942
C15	H34	1.089810
C15	H36	1.089954

Solvation input


CPCM Dielectric	-0.01933453Eh
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	-2042.18609352	Eh
Nuclear Repulsion	1715.59742403	Eh
Electronic Energy	-3757.78351755	Eh
One Electron Energy	-6226.75789708	Eh
Two Electron Energy	2468.97437953	Eh
Potential Energy	-4079.15967243	Eh
Kinetic Energy	2036.97357891	Eh
Virial Ratio	2.00255895
Dispersion correction	-0.018108687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83527	-4.91520	-0.07992
y	-8.12596	7.54801	-0.57795
z	-4.33553	5.26080	0.92526
μ [Debye]			2.78036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18609352	Eh
Final Single Point Energy	-2042.20420221
CPCM Dielectric	-0.01933453	Eh
Nuclear Repulsion	1715.59742403	Eh
Dispersion correction	-0.018108687	Eh

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