Terbufos_CONF277_gas

Title:	Terbufos_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391761
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_CONF277_gas
S	1.875747	-1.222452	0.991697
S	0.044904	1.045694	1.677101
S	-0.383522	1.854904	-1.590205
P	-1.094636	0.908223	-0.083429
O	-1.354597	-0.629492	-0.388034
O	-2.503583	1.389583	0.513132
C	2.858225	-1.522390	-0.537649
C	4.171954	-0.752489	-0.491668
C	3.128773	-3.025107	-0.501615
C	2.056106	-1.168499	-1.782387
C	1.677374	0.577455	1.031057
C	-1.818598	-1.574750	0.585526
C	-2.828818	2.783451	0.616958
C	-1.532797	-2.961736	0.066375
C	-3.764672	3.194217	-0.494213
H	4.778665	-0.995348	-1.367562
H	4.013672	0.326810	-0.502854
H	4.748201	-1.000878	0.399538
H	3.697536	-3.314013	0.382776
H	3.706108	-3.314096	-1.381972
H	2.201241	-3.599619	-0.513798
H	1.808543	-0.108794	-1.838084
H	2.634052	-1.413583	-2.677009
H	1.117928	-1.720389	-1.820389
H	2.401907	1.036421	1.702515
H	1.801213	1.020329	0.041230
H	-1.304819	-1.411980	1.535648
H	-2.888499	-1.423666	0.744075
H	-3.293411	2.911169	1.595068
H	-1.920629	3.391771	0.599373
H	-1.905442	-3.700242	0.776288
H	-2.019093	-3.140608	-0.891867
H	-0.460475	-3.114311	-0.048466
H	-4.671033	2.589451	-0.491772
H	-4.055582	4.236751	-0.361942
H	-3.281932	3.097226	-1.465518

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	1.842315
S1	C11	1.811233
S2	C11	1.817025
S2	P4	2.101646
S3	P4	1.916315
P4	O6	1.603971
P4	O5	1.589003
O5	C12	1.434095
O6	C13	1.435070
C7	C10	1.522500
C7	C9	1.527303
C7	C8	1.523399
C8	H16	1.092826
C8	H17	1.090901
C8	H18	1.089957
C9	H21	1.091113
C9	H19	1.090461
C9	H20	1.091723
C10	H22	1.089662
C10	H23	1.092903
C10	H24	1.089130
C11	H26	1.091435
C11	H25	1.089245
C12	C14	1.508287
C12	H27	1.092335
C12	H28	1.092086
C13	H30	1.093238
C13	H29	1.090348
C13	C15	1.509719
C14	H31	1.090060
C14	H32	1.089361
C14	H33	1.089193
C15	H35	1.090413
C15	H36	1.088981
C15	H34	1.089605

Total SCF energy

	Value	Units
Total Energy	-2042.18066851	Eh
Nuclear Repulsion	1731.76126758	Eh
Electronic Energy	-3773.94193610	Eh
One Electron Energy	-6258.40791379	Eh
Two Electron Energy	2484.46597769	Eh
Potential Energy	-4079.18788526	Eh
Kinetic Energy	2037.00721675	Eh
Virial Ratio	2.00253973
Dispersion correction	-0.019067558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01032	-7.10339	-0.09306
y	-11.91027	11.62808	-0.28220
z	-5.86129	6.33074	0.46945
μ [Debye]			1.41220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18066851	Eh
Final Single Point Energy	-2042.19973607
Nuclear Repulsion	1731.76126758	Eh
Dispersion correction	-0.019067558	Eh

Report data

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