Terbufos_CONF256_gas

Title:	Terbufos_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391778
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_CONF256_gas
S	2.065569	0.245378	-1.030698
S	0.125909	-1.790103	0.305799
S	-1.611328	0.264152	-1.807923
P	-1.266780	-0.262450	0.011675
O	-2.450996	-0.964138	0.826890
O	-0.851361	0.934620	0.997324
C	3.411682	0.168058	0.221284
C	4.406679	-0.934111	-0.118238
C	4.083731	1.534872	0.087226
C	2.867573	-0.003438	1.634000
C	1.293141	-1.377118	-1.035501
C	-3.727747	-0.314930	0.926970
C	-0.479588	2.244619	0.554875
C	-4.722581	-0.937601	-0.024063
C	-1.665984	3.179768	0.567959
H	5.254659	-0.895887	0.569463
H	3.967542	-1.928087	-0.021483
H	4.788594	-0.827429	-1.133442
H	4.915475	1.606123	0.790751
H	3.389197	2.345704	0.312859
H	4.479351	1.695662	-0.916456
H	3.686315	0.070925	2.354541
H	2.132914	0.764795	1.874322
H	2.385652	-0.969132	1.776389
H	0.756477	-1.437878	-1.982077
H	2.034261	-2.176319	-1.023005
H	-4.042594	-0.431906	1.964184
H	-3.638224	0.758267	0.736103
H	0.291720	2.578778	1.250020
H	-0.032931	2.199155	-0.438790
H	-5.694636	-0.458432	0.097994
H	-4.406804	-0.807336	-1.057958
H	-4.844507	-2.002186	0.171460
H	-2.405147	2.879626	-0.174838
H	-2.141014	3.213965	1.548438
H	-1.339166	4.190167	0.318815

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	1.839961
S1	C11	1.796987
S2	P4	2.088017
S2	C11	1.825397
S3	P4	1.925347
P4	O5	1.599784
P4	O6	1.605320
O5	C12	1.435820
O6	C13	1.431808
C7	C10	1.523559
C7	C9	1.528987
C7	C8	1.523178
C8	H17	1.090959
C8	H16	1.092458
C8	H18	1.089899
C9	H20	1.091209
C9	H21	1.090755
C9	H19	1.091706
C10	H22	1.093182
C10	H23	1.089798
C10	H24	1.088617
C11	H26	1.090017
C11	H25	1.089819
C12	H27	1.090241
C12	C14	1.510589
C12	H28	1.093708
C13	H29	1.090782
C13	C15	1.510699
C13	H30	1.090385
C14	H33	1.089237
C14	H32	1.088863
C14	H31	1.090592
C15	H35	1.090028
C15	H36	1.090774
C15	H34	1.090043

Total SCF energy

	Value	Units
Total Energy	-2042.17868496	Eh
Nuclear Repulsion	1736.77236636	Eh
Electronic Energy	-3778.95105131	Eh
One Electron Energy	-6268.55339977	Eh
Two Electron Energy	2489.60234846	Eh
Potential Energy	-4079.18573754	Eh
Kinetic Energy	2037.00705258	Eh
Virial Ratio	2.00253884
Dispersion correction	-0.018697722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89643	-9.44925	0.44718
y	9.76753	-9.36843	0.39910
z	7.37394	-6.56010	0.81384
μ [Debye]			2.56908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17868496	Eh
Final Single Point Energy	-2042.19738268
Nuclear Repulsion	1736.77236636	Eh
Dispersion correction	-0.018697722	Eh

Report data

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