Terbufos_CONF611_water

Title:	Terbufos_CONF611_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390864
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_CONF611_water
S	1.869719	-1.096121	-0.903922
S	0.666450	1.441959	0.390031
S	-1.306206	1.029744	-2.382894
P	-1.151924	0.891020	-0.469295
O	-1.509512	-0.596423	0.000857
O	-2.061455	1.862381	0.425581
C	3.142356	-1.570812	0.345145
C	2.868582	-0.929682	1.696869
C	3.009673	-3.087059	0.447538
C	4.529124	-1.197020	-0.158417
C	1.816680	0.695345	-0.823730
C	-1.543295	-0.976631	1.392322
C	-3.473678	1.988135	0.137727
C	-1.216653	-2.442224	1.496059
C	-4.145236	2.592970	1.340158
H	3.568864	-1.331957	2.432627
H	3.011933	0.151132	1.677282
H	1.856351	-1.135105	2.046041
H	3.144883	-3.576314	-0.519032
H	2.036670	-3.379915	0.845646
H	3.776896	-3.474593	1.121176
H	4.634482	-0.121119	-0.311034
H	5.282461	-1.495216	0.575206
H	4.760307	-1.697637	-1.099056
H	2.794704	1.111719	-0.578849
H	1.548929	1.065232	-1.813557
H	-0.824243	-0.388426	1.966509
H	-2.539700	-0.764898	1.782664
H	-3.592805	2.621685	-0.741998
H	-3.902817	1.010265	-0.089247
H	-1.261970	-2.745950	2.542043
H	-1.927630	-3.054194	0.941619
H	-0.212791	-2.649875	1.125938
H	-4.060884	1.945238	2.212314
H	-3.725372	3.568548	1.584147
H	-5.204795	2.730643	1.123061

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	1.794044
S1	C7	1.845293
S2	C11	1.831305
S2	P4	2.085296
S3	P4	1.924814
P4	O5	1.600437
P4	O6	1.603618
O5	C12	1.442870
O6	C13	1.446737
C7	C10	1.521979
C7	C9	1.525482
C7	C8	1.520907
C8	H17	1.090455
C8	H18	1.090290
C8	H16	1.092502
C9	H19	1.091746
C9	H20	1.091325
C9	H21	1.092063
C10	H22	1.091767
C10	H23	1.092996
C10	H24	1.090351
C11	H26	1.090075
C11	H25	1.090809
C12	C14	1.505131
C12	H28	1.090881
C12	H27	1.092113
C13	H30	1.091745
C13	H29	1.090639
C13	C15	1.504213
C14	H31	1.090131
C14	H32	1.089679
C14	H33	1.089884
C15	H36	1.090298
C15	H34	1.089646
C15	H35	1.089756

Solvation input


CPCM Dielectric	-0.02560802Eh
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	-2042.18907543	Eh
Nuclear Repulsion	1715.36021471	Eh
Electronic Energy	-3757.54929014	Eh
One Electron Energy	-6226.10834917	Eh
Two Electron Energy	2468.55905903	Eh
Potential Energy	-4079.15940663	Eh
Kinetic Energy	2036.97033120	Eh
Virial Ratio	2.00256201
Dispersion correction	-0.018446784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51295	-8.08106	0.43189
y	-13.08010	12.64530	-0.43480
z	17.14310	-14.60745	2.53565
μ [Debye]			6.63069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18907543	Eh
Final Single Point Energy	-2042.20752222
CPCM Dielectric	-0.02560802	Eh
Nuclear Repulsion	1715.36021471	Eh
Dispersion correction	-0.018446784	Eh

Report data

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