Terbufos_CONF9_gas

Title:	Terbufos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391553
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_CONF9_gas
S	1.966373	-0.135260	-0.996032
S	-0.178968	-1.499906	0.803491
S	-1.676989	0.038281	-1.836819
P	-1.389421	0.026759	0.065265
O	-2.700133	-0.129226	0.977955
O	-0.707706	1.317140	0.712738
C	3.319546	-0.034928	0.244861
C	4.086435	1.217624	-0.180027
C	2.782227	0.142837	1.659030
C	4.230130	-1.252626	0.156546
C	1.032756	-1.606822	-0.565790
C	-3.881496	-0.795824	0.521821
C	-0.965630	2.642127	0.231019
C	-3.731555	-2.300319	0.487600
C	0.334629	3.408471	0.189903
H	4.935353	1.372730	0.488140
H	4.472336	1.132415	-1.196808
H	3.457337	2.107192	-0.128435
H	3.610647	0.337766	2.345053
H	2.261268	-0.743828	2.016569
H	2.083041	0.975919	1.716810
H	5.079270	-1.133036	0.833423
H	3.719395	-2.170887	0.451278
H	4.617383	-1.388089	-0.852642
H	0.489133	-1.884207	-1.468314
H	1.685403	-2.438247	-0.299970
H	-4.657648	-0.499190	1.226625
H	-4.156858	-0.415852	-0.464828
H	-1.413811	2.602670	-0.764678
H	-1.682789	3.112765	0.906828
H	-4.690134	-2.751498	0.229452
H	-3.004850	-2.612928	-0.261404
H	-3.421618	-2.694764	1.454895
H	0.147843	4.429868	-0.142887
H	0.802131	3.456616	1.173300
H	1.031500	2.942934	-0.505625

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	1.838738
S1	C11	1.795061
S2	P4	2.083478
S2	C11	1.831567
S3	P4	1.923734
P4	O5	1.604774
P4	O6	1.596571
O5	C12	1.431094
O6	C13	1.433237
C7	C8	1.528900
C7	C9	1.523216
C7	C10	1.523073
C8	H16	1.091406
C8	H17	1.090882
C8	H18	1.090760
C9	H19	1.093117
C9	H21	1.089140
C9	H20	1.088764
C10	H23	1.091293
C10	H22	1.092476
C10	H24	1.089392
C11	H26	1.089897
C11	H25	1.089504
C12	C14	1.512335
C12	H27	1.089565
C12	H28	1.092556
C13	C15	1.509850
C13	H30	1.092032
C13	H29	1.092628
C14	H33	1.089636
C14	H32	1.089418
C14	H31	1.090448
C15	H35	1.089929
C15	H34	1.090362
C15	H36	1.089088

Total SCF energy

	Value	Units
Total Energy	-2042.17942292	Eh
Nuclear Repulsion	1742.69371689	Eh
Electronic Energy	-3784.87313981	Eh
One Electron Energy	-6280.56372997	Eh
Two Electron Energy	2495.69059016	Eh
Potential Energy	-4079.20120269	Eh
Kinetic Energy	2037.02177977	Eh
Virial Ratio	2.00253195
Dispersion correction	-0.018683551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08005	-14.82811	0.25194
y	4.23180	-4.18780	0.04401
z	6.11808	-5.42114	0.69694
μ [Debye]			1.88699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17942292	Eh
Final Single Point Energy	-2042.19810647
Nuclear Repulsion	1742.69371689	Eh
Dispersion correction	-0.018683551	Eh

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