Terbufos_CONF64_gas

Title:	Terbufos_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391579
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_CONF64_gas
S	1.857907	-1.104585	-1.009739
S	0.692484	1.491530	0.229651
S	-1.653004	0.132722	-1.822744
P	-1.144024	0.520887	-0.008451
O	-1.065206	-0.708332	1.003498
O	-2.103261	1.500891	0.822219
C	3.055883	-1.376538	0.365739
C	2.342882	-1.391337	1.713759
C	3.633583	-2.759779	0.066680
C	4.168365	-0.339128	0.355898
C	1.628348	0.672492	-1.108794
C	-1.621332	-1.992555	0.694513
C	-2.559234	2.738807	0.268494
C	-3.125151	-2.014481	0.853658
C	-3.878096	3.094062	0.912631
H	1.564683	-2.153658	1.737497
H	3.058614	-1.614989	2.509401
H	1.876393	-0.433955	1.936792
H	4.188521	-2.769577	-0.871486
H	2.850593	-3.517454	0.003551
H	4.313003	-3.056894	0.868144
H	3.807233	0.652676	0.630440
H	4.928973	-0.612604	1.090554
H	4.653800	-0.276496	-0.618824
H	2.577564	1.203958	-1.165811
H	1.093380	0.840063	-2.043694
H	-1.328268	-2.286001	-0.315664
H	-1.143175	-2.676600	1.395428
H	-1.808195	3.509583	0.460687
H	-2.673331	2.644412	-0.814854
H	-3.609881	-1.372996	0.118014
H	-3.493730	-3.029790	0.700862
H	-3.424829	-1.691962	1.850418
H	-4.224385	4.054861	0.531759
H	-4.639093	2.347918	0.686895
H	-3.784902	3.175823	1.995095

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	C11	1.794578
S1	C7	1.844192
S2	C11	1.827047
S2	P4	2.090838
S3	P4	1.923900
P4	O6	1.603295
P4	O5	1.594124
O5	C12	1.433170
O6	C13	1.430720
C7	C9	1.528571
C7	C8	1.525040
C7	C10	1.521162
C8	H17	1.093315
C8	H16	1.089629
C8	H18	1.088088
C9	H21	1.091894
C9	H19	1.090049
C9	H20	1.091389
C10	H22	1.090626
C10	H23	1.092261
C10	H24	1.090712
C11	H25	1.089366
C11	H26	1.090096
C12	H27	1.091996
C12	H28	1.089878
C12	C14	1.512375
C13	H29	1.093203
C13	H30	1.093422
C13	C15	1.510138
C14	H32	1.090894
C14	H33	1.089659
C14	H31	1.089788
C15	H35	1.089405
C15	H36	1.089540
C15	H34	1.090007

Total SCF energy

	Value	Units
Total Energy	-2042.18100066	Eh
Nuclear Repulsion	1731.86216678	Eh
Electronic Energy	-3774.04316745	Eh
One Electron Energy	-6258.79569377	Eh
Two Electron Energy	2484.75252632	Eh
Potential Energy	-4079.19082374	Eh
Kinetic Energy	2037.00982308	Eh
Virial Ratio	2.00253861
Dispersion correction	-0.017935105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00565	-5.66745	0.33820
y	-6.95892	7.08073	0.12181
z	9.75821	-9.06105	0.69716
μ [Debye]			1.99374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18100066	Eh
Final Single Point Energy	-2042.19893577
Nuclear Repulsion	1731.86216678	Eh
Dispersion correction	-0.017935105	Eh

Report data

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