Terbufos_CONF113_gas

Title:	Terbufos_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391874
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_CONF113_gas
S	2.731567	-1.636562	0.264671
S	-0.094800	-0.857488	0.893985
S	-0.784198	0.972623	-1.888599
P	-1.480614	0.197126	-0.276421
O	-2.733713	-0.746599	-0.553223
O	-2.063371	1.180872	0.852688
C	3.483069	-0.025437	-0.220084
C	2.679127	1.156035	0.305847
C	4.860526	-0.062966	0.439172
C	3.626552	0.054388	-1.734722
C	1.052797	-1.538215	-0.362116
C	-3.427464	-1.476057	0.467658
C	-1.326439	2.338782	1.269800
C	-4.706042	-0.778634	0.872473
C	-1.852847	3.581288	0.591204
H	1.711185	1.242309	-0.188707
H	2.512205	1.080629	1.379972
H	3.225876	2.081628	0.107808
H	5.448740	-0.917146	0.100169
H	4.782973	-0.112386	1.525696
H	5.414281	0.842282	0.183156
H	4.131217	0.982902	-2.012882
H	4.210221	-0.779482	-2.123721
H	2.658404	0.058045	-2.237241
H	0.988860	-0.928837	-1.264820
H	0.737586	-2.549424	-0.610828
H	-3.643084	-2.452923	0.033949
H	-2.779401	-1.644781	1.332175
H	-1.447543	2.396467	2.351562
H	-0.259475	2.208724	1.069111
H	-4.509028	0.178953	1.350195
H	-5.351792	-0.609820	0.011569
H	-5.249979	-1.404446	1.580840
H	-1.329416	4.457081	0.976214
H	-1.694851	3.535477	-0.485209
H	-2.917062	3.714514	0.782002

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	1.842679
S1	C11	1.794660
S2	C11	1.832528
S2	P4	2.098223
S3	P4	1.919768
P4	O5	1.592951
P4	O6	1.606938
O5	C12	1.433735
O6	C13	1.434506
C7	C10	1.523512
C7	C8	1.522761
C7	C9	1.527552
C8	H18	1.093104
C8	H17	1.089630
C8	H16	1.090385
C9	H19	1.091120
C9	H20	1.090409
C9	H21	1.091633
C10	H22	1.092794
C10	H24	1.090802
C10	H23	1.089646
C11	H25	1.091011
C11	H26	1.088007
C12	H28	1.093546
C12	C14	1.511633
C12	H27	1.090350
C13	H30	1.093436
C13	H29	1.090047
C13	C15	1.510437
C14	H31	1.088120
C14	H33	1.090547
C14	H32	1.089333
C15	H34	1.090516
C15	H35	1.088911
C15	H36	1.089361

Total SCF energy

	Value	Units
Total Energy	-2042.18063020	Eh
Nuclear Repulsion	1702.85859902	Eh
Electronic Energy	-3745.03922923	Eh
One Electron Energy	-6200.39800086	Eh
Two Electron Energy	2455.35877164	Eh
Potential Energy	-4079.17664593	Eh
Kinetic Energy	2036.99601573	Eh
Virial Ratio	2.00254523
Dispersion correction	-0.018084314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67500	-7.87222	-0.19722
y	9.59009	-9.35552	0.23457
z	4.13618	-3.28791	0.84827
μ [Debye]			2.29254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1806302	Eh
Final Single Point Energy	-2042.19871452
Nuclear Repulsion	1702.85859902	Eh
Dispersion correction	-0.018084314	Eh

Report data

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