Terbufos_CONF442_gas

Title:	Terbufos_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391652
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_CONF442_gas
S	1.862851	-1.078295	0.779664
S	0.261688	1.344502	1.351162
S	-0.715308	0.522182	-1.810992
P	-1.180067	0.551301	0.056742
O	-1.594887	-0.829561	0.730870
O	-2.436626	1.457150	0.471285
C	3.131631	-1.572584	-0.457778
C	4.426404	-0.800214	-0.238168
C	3.354385	-3.057856	-0.182315
C	2.610668	-1.376918	-1.875717
C	1.758680	0.712239	0.551664
C	-1.851900	-2.020073	-0.020224
C	-2.561266	2.802440	-0.001470
C	-3.247456	-2.022948	-0.600267
C	-3.993437	3.241989	0.188704
H	5.200452	-1.166315	-0.916991
H	4.306069	0.265670	-0.437551
H	4.789900	-0.915757	0.783010
H	2.433473	-3.629826	-0.304168
H	3.728838	-3.227769	0.827680
H	4.088025	-3.457647	-0.884968
H	3.352860	-1.727752	-2.597266
H	1.686347	-1.929617	-2.037902
H	2.404464	-0.331230	-2.102717
H	2.587092	1.232737	1.033071
H	1.731057	0.980738	-0.504983
H	-1.099125	-2.131456	-0.803359
H	-1.717811	-2.833376	0.691934
H	-1.876923	3.445892	0.559044
H	-2.276516	2.851559	-1.056172
H	-3.362016	-1.246231	-1.356069
H	-3.445454	-2.983387	-1.077384
H	-3.998378	-1.869241	0.174076
H	-4.290415	3.195443	1.236173
H	-4.105574	4.272849	-0.147082
H	-4.676345	2.622391	-0.391941

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	1.807995
S1	C7	1.839942
S2	C11	1.811060
S2	P4	2.093645
S3	P4	1.924910
P4	O6	1.603543
P4	O5	1.591636
O5	C12	1.430915
O6	C13	1.431376
C7	C9	1.526936
C7	C10	1.523233
C7	C8	1.523555
C8	H16	1.092694
C8	H17	1.091028
C8	H18	1.090084
C9	H20	1.090493
C9	H19	1.090906
C9	H21	1.091688
C10	H22	1.092962
C10	H23	1.089105
C10	H24	1.089730
C11	H25	1.090384
C11	H26	1.090577
C12	C14	1.511302
C12	H28	1.089317
C12	H27	1.091960
C13	C15	1.510127
C13	H30	1.093568
C13	H29	1.093861
C14	H33	1.089549
C14	H31	1.089794
C14	H32	1.090544
C15	H34	1.089749
C15	H35	1.089954
C15	H36	1.089685

Total SCF energy

	Value	Units
Total Energy	-2042.18134717	Eh
Nuclear Repulsion	1718.50658331	Eh
Electronic Energy	-3760.68793048	Eh
One Electron Energy	-6232.06370152	Eh
Two Electron Energy	2471.37577104	Eh
Potential Energy	-4079.19187787	Eh
Kinetic Energy	2037.01053070	Eh
Virial Ratio	2.00253843
Dispersion correction	-0.017383606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51822	-6.28297	0.23524
y	-8.20480	8.20042	-0.00437
z	-8.14287	7.93086	-0.21201
μ [Debye]			0.80502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18134717	Eh
Final Single Point Energy	-2042.19873078
Nuclear Repulsion	1718.50658331	Eh
Dispersion correction	-0.017383606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License