Terbufos_CONF393_gas

Title:	Terbufos_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391683
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_CONF393_gas
S	1.891506	0.327029	1.200558
S	-0.013975	-1.069376	-0.790774
S	-2.685713	0.331576	-2.076050
P	-1.674682	0.152052	-0.461657
O	-2.415112	-0.428067	0.835194
O	-1.102537	1.472435	0.233305
C	3.510388	-0.227529	0.523841
C	3.398572	-0.654770	-0.933540
C	4.392976	1.013909	0.636376
C	4.081992	-1.353544	1.377213
C	0.786064	-1.047874	0.857301
C	-3.482547	-1.375993	0.727093
C	-0.381966	2.425309	-0.559427
C	-3.001683	-2.772173	0.398303
C	0.008901	3.577989	0.330656
H	2.810358	-1.564754	-1.055635
H	2.941236	0.120542	-1.547043
H	4.394772	-0.863168	-1.331573
H	5.403535	0.780151	0.296079
H	4.463908	1.367193	1.666264
H	4.012249	1.830561	0.022236
H	4.191168	-1.047426	2.417045
H	3.453745	-2.245388	1.354521
H	5.065686	-1.647977	1.003478
H	1.311733	-1.998750	0.945961
H	0.015258	-1.045019	1.626592
H	-3.971751	-1.354259	1.700356
H	-4.201296	-1.031695	-0.020002
H	0.507000	1.948974	-0.981744
H	-1.015819	2.758571	-1.385100
H	-3.844249	-3.462528	0.448108
H	-2.582540	-2.830695	-0.605198
H	-2.247009	-3.114001	1.106727
H	-0.866239	4.060795	0.764188
H	0.661432	3.246094	1.136914
H	0.547051	4.322190	-0.256626

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	1.840179
S1	C11	1.797272
S2	P4	2.087619
S2	C11	1.832123
S3	P4	1.913290
P4	O5	1.602060
P4	O6	1.598040
O5	C12	1.431666
O6	C13	1.433742
C7	C8	1.522825
C7	C9	1.527349
C7	C10	1.524101
C8	H17	1.089335
C8	H16	1.090401
C8	H18	1.092829
C9	H20	1.091105
C9	H21	1.090432
C9	H19	1.091638
C10	H24	1.092713
C10	H22	1.089439
C10	H23	1.091144
C11	H25	1.090116
C11	H26	1.089017
C12	H27	1.089511
C12	H28	1.092379
C12	C14	1.512829
C13	H29	1.093393
C13	H30	1.092963
C13	C15	1.507878
C14	H31	1.090407
C14	H32	1.089091
C14	H33	1.090066
C15	H36	1.090110
C15	H34	1.089459
C15	H35	1.089038

Total SCF energy

	Value	Units
Total Energy	-2042.18239166	Eh
Nuclear Repulsion	1718.58090450	Eh
Electronic Energy	-3760.76329617	Eh
One Electron Energy	-6231.88874065	Eh
Two Electron Energy	2471.12544448	Eh
Potential Energy	-4079.19692286	Eh
Kinetic Energy	2037.01453119	Eh
Virial Ratio	2.00253698
Dispersion correction	-0.018217318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28071	-20.19440	1.08632
y	-1.86611	1.34783	-0.51828
z	7.52093	-6.74978	0.77114
μ [Debye]			3.63340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18239166	Eh
Final Single Point Energy	-2042.20060898
Nuclear Repulsion	1718.5809045	Eh
Dispersion correction	-0.018217318	Eh

Report data

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