Terbufos_CONF219_gas

Title:	Terbufos_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391812
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_CONF219_gas
S	2.089585	0.115561	-0.993542
S	0.068546	-1.638142	0.579159
S	-1.615405	0.114362	-1.821385
P	-1.289180	-0.143010	0.058638
O	-2.481066	-0.701455	0.965393
O	-0.858615	1.182121	0.855012
C	3.468441	0.077349	0.223576
C	4.166991	1.418222	-0.000442
C	2.962577	-0.010732	1.657495
C	4.429414	-1.063184	-0.087134
C	1.241897	-1.457609	-0.806221
C	-3.779561	-0.094609	0.916288
C	-0.483054	2.410428	0.223733
C	-4.737180	-0.961521	0.133445
C	-1.668515	3.339748	0.105025
H	4.532015	1.518517	-1.023392
H	3.500131	2.256256	0.206720
H	5.024219	1.502148	0.670189
H	3.800066	0.110000	2.349533
H	2.493903	-0.969843	1.871748
H	2.227808	0.765091	1.870486
H	4.800022	-1.004202	-1.110188
H	5.287431	-1.023717	0.588211
H	3.965905	-2.041153	0.049921
H	0.693323	-1.609371	-1.735632
H	1.943841	-2.284578	-0.697959
H	-4.100216	0.016294	1.952472
H	-3.729260	0.907588	0.481384
H	0.292572	2.839224	0.859089
H	-0.041523	2.217045	-0.754477
H	-4.798783	-1.963043	0.557884
H	-5.735410	-0.523111	0.157715
H	-4.425951	-1.043122	-0.906981
H	-2.413531	2.933445	-0.579234
H	-2.137038	3.517848	1.073031
H	-1.344372	4.302011	-0.292724

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	1.839587
S1	C11	1.796810
S2	P4	2.085613
S2	C11	1.824451
S3	P4	1.925396
P4	O5	1.598330
P4	O6	1.604858
O5	C12	1.434142
O6	C13	1.431187
C7	C9	1.523083
C7	C8	1.528429
C7	C10	1.523426
C8	H16	1.090747
C8	H17	1.090834
C8	H18	1.091618
C9	H19	1.093106
C9	H21	1.089565
C9	H20	1.088785
C10	H24	1.090893
C10	H23	1.092631
C10	H22	1.089710
C11	H26	1.090103
C11	H25	1.089849
C12	H27	1.090319
C12	C14	1.510435
C12	H28	1.093650
C13	H29	1.090476
C13	H30	1.090523
C13	C15	1.510975
C14	H31	1.089491
C14	H33	1.089040
C14	H32	1.090530
C15	H36	1.090515
C15	H34	1.090111
C15	H35	1.090078

Total SCF energy

	Value	Units
Total Energy	-2042.17914406	Eh
Nuclear Repulsion	1730.85816038	Eh
Electronic Energy	-3773.03730444	Eh
One Electron Energy	-6256.75194207	Eh
Two Electron Energy	2483.71463763	Eh
Potential Energy	-4079.19556838	Eh
Kinetic Energy	2037.01642433	Eh
Virial Ratio	2.00253445
Dispersion correction	-0.018346284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23425	-9.81137	0.42288
y	9.13820	-8.70023	0.43797
z	5.71653	-4.98986	0.72668
μ [Debye]			2.40963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17914406	Eh
Final Single Point Energy	-2042.19749034
Nuclear Repulsion	1730.85816038	Eh
Dispersion correction	-0.018346284	Eh

Report data

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