Terbufos_CONF33_water

Title:	Terbufos_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391015
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_CONF33_water
S	1.975838	-0.865245	-0.927801
S	0.232189	1.017335	0.783195
S	-1.461347	1.075605	-2.185703
P	-1.421548	0.452984	-0.362733
O	-1.556212	-1.134602	-0.299584
O	-2.602828	0.949161	0.597153
C	3.292118	-1.348386	0.273170
C	3.512003	-2.833001	0.001902
C	4.565933	-0.566527	-0.014826
C	2.846285	-1.137395	1.711626
C	1.560684	0.816477	-0.454920
C	-1.184853	-1.984492	0.803643
C	-3.303113	2.195754	0.411616
C	-2.097806	-1.860143	1.998619
C	-2.483224	3.393951	0.820611
H	4.318414	-3.202831	0.637998
H	2.618871	-3.420097	0.220191
H	3.799021	-3.019243	-1.034508
H	4.911829	-0.729414	-1.035517
H	5.358529	-0.886659	0.665690
H	4.431256	0.506453	0.130771
H	2.702069	-0.083118	1.950136
H	1.920165	-1.667697	1.933364
H	3.618045	-1.515085	2.386744
H	2.424092	1.336499	-0.039251
H	1.264574	1.355036	-1.354887
H	-1.228462	-2.991758	0.392619
H	-0.148095	-1.785180	1.077474
H	-3.623964	2.276443	-0.628353
H	-4.193819	2.105846	1.030907
H	-1.837291	-2.642103	2.712378
H	-1.989542	-0.904121	2.509953
H	-3.143843	-1.995610	1.724209
H	-1.617482	3.536749	0.174475
H	-3.105782	4.285590	0.742313
H	-2.140861	3.314067	1.852192

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	C11	1.795594
S1	C7	1.846172
S2	C11	1.827066
S2	P4	2.089615
S3	P4	1.926775
P4	O6	1.600936
P4	O5	1.594538
O5	C12	1.441295
O6	C13	1.441810
C7	C8	1.525129
C7	C10	1.520671
C7	C9	1.522120
C8	H16	1.091646
C8	H18	1.091426
C8	H17	1.090879
C9	H20	1.092609
C9	H21	1.091156
C9	H19	1.089948
C10	H24	1.092725
C10	H23	1.089994
C10	H22	1.090498
C11	H25	1.090265
C11	H26	1.089802
C12	H28	1.090677
C12	H27	1.088773
C12	C14	1.508944
C13	H29	1.091326
C13	C15	1.508367
C13	H30	1.088560
C14	H32	1.089569
C14	H33	1.089883
C14	H31	1.090313
C15	H35	1.090289
C15	H36	1.089841
C15	H34	1.089675

Solvation input


CPCM Dielectric	-0.02328520Eh
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	-2042.18612046	Eh
Nuclear Repulsion	1728.57160559	Eh
Electronic Energy	-3770.75772605	Eh
One Electron Energy	-6252.60284667	Eh
Two Electron Energy	2481.84512061	Eh
Potential Energy	-4079.16893440	Eh
Kinetic Energy	2036.98281394	Eh
Virial Ratio	2.00255442
Dispersion correction	-0.018454069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09290	-12.99094	1.10196
y	-6.47181	6.40763	-0.06418
z	15.34399	-12.89240	2.45159
μ [Debye]			6.83396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18612046	Eh
Final Single Point Energy	-2042.20457453
CPCM Dielectric	-0.0232852	Eh
Nuclear Repulsion	1728.57160559	Eh
Dispersion correction	-0.018454069	Eh

Report data

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