Terbufos_CONF17_gas

Title:	Terbufos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391841
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_CONF17_gas
S	2.007590	-0.122769	-1.077250
S	-0.145915	-1.488493	0.712452
S	-1.811482	0.251516	-1.705465
P	-1.387562	0.095924	0.165225
O	-2.636250	-0.138459	1.145717
O	-0.671116	1.342374	0.859860
C	3.278468	-0.116517	0.258284
C	4.406577	0.732301	-0.326611
C	2.737608	0.542988	1.522470
C	3.784355	-1.521001	0.553709
C	0.957456	-1.537545	-0.744773
C	-3.839126	-0.788095	0.722104
C	-0.991806	2.687495	0.470460
C	-3.672701	-2.278503	0.525844
C	0.079666	3.254149	-0.431100
H	5.197146	0.857058	0.416232
H	4.841750	0.269559	-1.212560
H	4.057087	1.728867	-0.603125
H	1.900505	-0.010011	1.943438
H	2.393442	1.556645	1.320473
H	3.525218	0.596388	2.278937
H	4.122573	-2.026567	-0.351468
H	4.629114	-1.468441	1.244046
H	3.023411	-2.137691	1.033473
H	0.334243	-1.645331	-1.633124
H	1.533463	-2.455147	-0.628895
H	-4.558475	-0.580187	1.513913
H	-4.200750	-0.320156	-0.196410
H	-1.964873	2.726274	-0.025666
H	-1.071105	3.253589	1.398956
H	-3.268880	-2.758741	1.416605
H	-4.645919	-2.722497	0.313891
H	-3.015799	-2.501231	-0.314043
H	-0.161780	4.288504	-0.678460
H	1.054707	3.241024	0.054812
H	0.150702	2.685756	-1.356510

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	1.843589
S1	C11	1.793018
S2	P4	2.086030
S2	C11	1.828480
S3	P4	1.924422
P4	O6	1.596700
P4	O5	1.604843
O5	C12	1.431218
O6	C13	1.436602
C7	C10	1.521766
C7	C8	1.528144
C7	C9	1.525006
C8	H16	1.091961
C8	H17	1.090143
C8	H18	1.091672
C9	H19	1.088009
C9	H21	1.093354
C9	H20	1.089382
C10	H23	1.092220
C10	H24	1.090649
C10	H22	1.090566
C11	H25	1.090495
C11	H26	1.089589
C12	H27	1.089794
C12	C14	1.512459
C12	H28	1.092432
C13	H29	1.092934
C13	H30	1.090347
C13	C15	1.510616
C14	H33	1.089283
C14	H32	1.090508
C14	H31	1.089566
C15	H36	1.088348
C15	H34	1.090584
C15	H35	1.089490

Total SCF energy

	Value	Units
Total Energy	-2042.17939954	Eh
Nuclear Repulsion	1747.27528504	Eh
Electronic Energy	-3789.45468458	Eh
One Electron Energy	-6289.69388663	Eh
Two Electron Energy	2500.23920205	Eh
Potential Energy	-4079.19336123	Eh
Kinetic Energy	2037.01396169	Eh
Virial Ratio	2.00253579
Dispersion correction	-0.019038580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16423	-13.97977	0.18446
y	2.84802	-2.91230	-0.06428
z	5.02544	-4.34234	0.68310
μ [Debye]			1.80590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17939954	Eh
Final Single Point Energy	-2042.19843812
Nuclear Repulsion	1747.27528504	Eh
Dispersion correction	-0.019038580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License