Terbufos_CONF220_water

Title:	Terbufos_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391108
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_CONF220_water
S	1.628999	-1.467172	0.484706
S	-0.294870	0.427886	1.721659
S	-0.679335	1.141223	-1.587120
P	-1.556419	0.624437	0.047778
O	-2.474914	-0.683663	0.036796
O	-2.683692	1.612100	0.605780
C	3.161626	-1.356638	-0.533845
C	4.298428	-0.756205	0.281581
C	3.475774	-2.805165	-0.893149
C	2.911604	-0.550151	-1.800386
C	1.348774	0.247457	0.981603
C	-1.974301	-2.032873	-0.007685
C	-2.722767	3.014046	0.274231
C	-1.515473	-2.448187	-1.382614
C	-1.669362	3.819025	0.993493
H	5.217688	-0.757695	-0.309243
H	4.098057	0.278387	0.564849
H	4.483463	-1.328035	1.191623
H	2.673069	-3.259793	-1.476684
H	3.642837	-3.416649	-0.004925
H	4.384841	-2.840874	-1.496827
H	2.677161	0.493449	-1.587851
H	3.809076	-0.560023	-2.424224
H	2.089882	-0.968766	-2.381655
H	2.042153	0.560201	1.762287
H	1.436639	0.935509	0.141173
H	-1.172960	-2.150613	0.725161
H	-2.812405	-2.645349	0.321308
H	-2.635266	3.132035	-0.807172
H	-3.721373	3.334976	0.565528
H	-0.619940	-1.912592	-1.692836
H	-1.276386	-3.512091	-1.360100
H	-2.296566	-2.297571	-2.127894
H	-0.661935	3.557663	0.669642
H	-1.824259	4.874708	0.768549
H	-1.733384	3.694338	2.074112

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	1.843532
S1	C11	1.807038
S2	C11	1.811575
S2	P4	2.105235
S3	P4	1.925938
P4	O5	1.598399
P4	O6	1.599246
O5	C12	1.439778
O6	C13	1.441147
C7	C9	1.525129
C7	C8	1.522419
C7	C10	1.522189
C8	H16	1.092755
C8	H17	1.091224
C8	H18	1.090598
C9	H21	1.091836
C9	H19	1.091575
C9	H20	1.091222
C10	H23	1.093036
C10	H22	1.090521
C10	H24	1.090110
C11	H25	1.089977
C11	H26	1.089706
C12	H28	1.088936
C12	H27	1.092279
C12	C14	1.507793
C13	H30	1.088606
C13	H29	1.091334
C13	C15	1.508307
C14	H32	1.090670
C14	H33	1.090061
C14	H31	1.088613
C15	H34	1.089999
C15	H36	1.089671
C15	H35	1.090440

Solvation input


CPCM Dielectric	-0.01778746Eh
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	-2042.18374922	Eh
Nuclear Repulsion	1727.71678987	Eh
Electronic Energy	-3769.90053908	Eh
One Electron Energy	-6250.95444448	Eh
Two Electron Energy	2481.05390539	Eh
Potential Energy	-4079.15547282	Eh
Kinetic Energy	2036.97172361	Eh
Virial Ratio	2.00255871
Dispersion correction	-0.018640643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.25234	-17.08304	1.16930
y	-4.92159	5.08743	0.16584
z	-6.48521	6.72763	0.24242
μ [Debye]			3.06445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18374922	Eh
Final Single Point Energy	-2042.20238986
CPCM Dielectric	-0.01778746	Eh
Nuclear Repulsion	1727.71678987	Eh
Dispersion correction	-0.018640643	Eh

Report data

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