Terbufos_CONF221_water

Title:	Terbufos_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391107
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_CONF221_water
S	2.090242	0.035038	-0.970510
S	0.073431	-1.703036	0.605025
S	-1.587498	-0.059533	-1.884652
P	-1.272647	-0.229099	0.012103
O	-2.463286	-0.756232	0.940322
O	-0.832266	1.125932	0.746646
C	3.482002	0.066136	0.238702
C	4.046666	1.477016	0.098059
C	2.995090	-0.160215	1.661759
C	4.538122	-0.961552	-0.142907
C	1.310086	-1.564257	-0.731979
C	-3.726239	-0.061921	1.036769
C	-0.531639	2.360114	0.069264
C	-4.760954	-0.688166	0.135316
C	-1.750151	3.245064	-0.008034
H	4.383952	1.681872	-0.919530
H	3.311477	2.234474	0.374576
H	4.907248	1.590382	0.759935
H	2.197278	0.532366	1.930344
H	3.825954	-0.007910	2.355124
H	2.627603	-1.174823	1.813917
H	4.154543	-1.982106	-0.103754
H	4.925854	-0.782749	-1.145765
H	5.375240	-0.906863	0.557230
H	0.824041	-1.823883	-1.671510
H	2.044184	-2.342371	-0.521290
H	-4.019948	-0.142911	2.082575
H	-3.604055	1.000433	0.813718
H	0.260212	2.825908	0.654865
H	-0.132377	2.155119	-0.923806
H	-5.725869	-0.216140	0.322008
H	-4.515191	-0.549873	-0.916654
H	-4.868575	-1.754849	0.332762
H	-2.156177	3.461635	0.980208
H	-1.475196	4.193307	-0.471370
H	-2.533435	2.792157	-0.616642

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	1.843951
S1	C11	1.795351
S2	P4	2.082300
S2	C11	1.826514
S3	P4	1.930172
P4	O5	1.599088
P4	O6	1.602997
O5	C12	1.444445
O6	C13	1.439593
C7	C9	1.520990
C7	C8	1.526174
C7	C10	1.522221
C8	H17	1.091195
C8	H16	1.091428
C8	H18	1.091574
C9	H20	1.092834
C9	H19	1.090096
C9	H21	1.089784
C10	H22	1.090961
C10	H24	1.092680
C10	H23	1.089968
C11	H26	1.090299
C11	H25	1.089203
C12	H27	1.089282
C12	C14	1.508455
C12	H28	1.092372
C13	H29	1.089459
C13	H30	1.089780
C13	C15	1.507940
C14	H33	1.090128
C14	H32	1.089112
C14	H31	1.090286
C15	H35	1.090617
C15	H36	1.090441
C15	H34	1.090130

Solvation input


CPCM Dielectric	-0.02019893Eh
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	-2042.18541650	Eh
Nuclear Repulsion	1730.13922140	Eh
Electronic Energy	-3772.32463789	Eh
One Electron Energy	-6255.99338858	Eh
Two Electron Energy	2483.66875068	Eh
Potential Energy	-4079.16584111	Eh
Kinetic Energy	2036.98042462	Eh
Virial Ratio	2.00255525
Dispersion correction	-0.018393156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04394	-9.34669	0.69725
y	10.44880	-9.65685	0.79195
z	6.11241	-4.95644	1.15596
μ [Debye]			3.97822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1854165	Eh
Final Single Point Energy	-2042.20380965
CPCM Dielectric	-0.02019893	Eh
Nuclear Repulsion	1730.1392214	Eh
Dispersion correction	-0.018393156	Eh

Report data

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