Terbufos_CONF162_water

Title:	Terbufos_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391144
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_CONF162_water
S	1.875453	-1.125818	-0.841414
S	0.509769	1.605545	-0.256982
S	-1.545347	-0.437292	-2.047894
P	-1.194983	0.410742	-0.355661
O	-1.016935	-0.550936	0.915311
O	-2.350308	1.441908	0.046183
C	3.179343	-1.125874	0.459554
C	3.243306	-2.585530	0.900690
C	4.516844	-0.696514	-0.125942
C	2.796114	-0.242068	1.637324
C	1.655450	0.598278	-1.279435
C	-1.568376	-1.880644	0.967615
C	-2.417929	2.093237	1.337399
C	-3.058069	-1.872407	1.206608
C	-2.447052	3.587477	1.145940
H	2.295992	-2.919685	1.326703
H	3.500193	-3.250169	0.073985
H	4.011901	-2.700714	1.667252
H	5.290364	-0.740848	0.644703
H	4.493386	0.328943	-0.497837
H	4.821321	-1.347502	-0.945600
H	1.815322	-0.502755	2.034649
H	3.531208	-0.366968	2.436185
H	2.782849	0.814650	1.371365
H	2.599226	1.143577	-1.258841
H	1.286820	0.620833	-2.303263
H	-1.319256	-2.411833	0.047703
H	-1.043038	-2.366600	1.788156
H	-3.328475	1.737742	1.819614
H	-1.578853	1.802647	1.972415
H	-3.403318	-2.898726	1.336187
H	-3.316460	-1.317495	2.108693
H	-3.603571	-1.445332	0.364571
H	-3.279019	3.895242	0.512938
H	-2.570861	4.067822	2.116694
H	-1.519586	3.955693	0.706594

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	1.841914
S1	C11	1.792420
S2	C11	1.836459
S2	P4	2.084100
S3	P4	1.924985
P4	O6	1.599862
P4	O5	1.603713
O5	C12	1.440467
O6	C13	1.447771
C7	C9	1.521862
C7	C8	1.526200
C7	C10	1.521552
C8	H18	1.091615
C8	H16	1.091123
C8	H17	1.091411
C9	H20	1.091063
C9	H19	1.092791
C9	H21	1.090106
C10	H24	1.089754
C10	H23	1.092768
C10	H22	1.089852
C11	H25	1.090178
C11	H26	1.088403
C12	C14	1.508765
C12	H28	1.088770
C12	H27	1.091082
C13	H30	1.091667
C13	H29	1.089955
C13	C15	1.506737
C14	H32	1.090161
C14	H31	1.090559
C14	H33	1.090409
C15	H34	1.089761
C15	H36	1.090322
C15	H35	1.090148

Solvation input


CPCM Dielectric	-0.02271090Eh
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	-2042.18455290	Eh
Nuclear Repulsion	1736.86352373	Eh
Electronic Energy	-3779.04807664	Eh
One Electron Energy	-6269.41092814	Eh
Two Electron Energy	2490.36285151	Eh
Potential Energy	-4079.15959867	Eh
Kinetic Energy	2036.97504576	Eh
Virial Ratio	2.00255747
Dispersion correction	-0.018293157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55080	-9.51102	1.03978
y	-3.94335	4.19332	0.24997
z	16.93349	-14.53929	2.39419
μ [Debye]			6.66503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1845529	Eh
Final Single Point Energy	-2042.20284606
CPCM Dielectric	-0.0227109	Eh
Nuclear Repulsion	1736.86352373	Eh
Dispersion correction	-0.018293157	Eh

Report data

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