Terbufos_CONF313_gas

Title:	Terbufos_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391733
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_CONF313_gas
S	2.901956	-0.195990	1.100509
S	-0.027349	0.697388	1.175421
S	-0.362911	1.427048	-2.154391
P	-1.188839	0.715686	-0.578936
O	-1.734808	-0.772006	-0.776292
O	-2.516301	1.449693	-0.050351
C	2.838817	-1.552776	-0.142105
C	1.533923	-2.334054	-0.055649
C	3.057555	-1.019675	-1.551545
C	4.007184	-2.447480	0.270701
C	1.679541	1.000729	0.572200
C	-2.391032	-1.508236	0.263314
C	-2.514935	2.863555	0.170431
C	-2.477107	-2.953028	-0.165562
C	-3.876775	3.267852	0.679698
H	1.589073	-3.215018	-0.700786
H	1.336807	-2.668593	0.962672
H	0.683062	-1.744907	-0.390125
H	3.976389	-0.437096	-1.619145
H	2.228242	-0.398750	-1.893264
H	3.133511	-1.854794	-2.252096
H	4.068578	-3.302503	-0.405074
H	4.958432	-1.916073	0.225322
H	3.880452	-2.833420	1.283286
H	1.987432	1.950748	1.005615
H	1.651267	1.134279	-0.509660
H	-1.826230	-1.422810	1.197013
H	-3.385880	-1.089024	0.429583
H	-1.737814	3.119402	0.897126
H	-2.277733	3.374431	-0.765997
H	-2.996831	-3.529476	0.599684
H	-3.028598	-3.058548	-1.099422
H	-1.485962	-3.385978	-0.298481
H	-4.657950	3.023751	-0.039385
H	-4.110947	2.779507	1.625060
H	-3.897271	4.345078	0.844976

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	1.840909
S1	C11	1.790404
S2	C11	1.835583
S2	P4	2.104082
S3	P4	1.915790
P4	O5	1.596953
P4	O6	1.606339
O5	C12	1.432985
O6	C13	1.430997
C7	C9	1.522683
C7	C8	1.523358
C7	C10	1.528393
C8	H18	1.087627
C8	H16	1.093316
C8	H17	1.089839
C9	H19	1.090057
C9	H20	1.090908
C9	H21	1.092687
C10	H23	1.090562
C10	H24	1.091027
C10	H22	1.091561
C11	H25	1.088660
C11	H26	1.090438
C12	C14	1.509559
C12	H27	1.094574
C12	H28	1.092294
C13	C15	1.509111
C13	H30	1.092775
C13	H29	1.094285
C14	H31	1.089957
C14	H33	1.089716
C14	H32	1.089666
C15	H36	1.090024
C15	H35	1.089508
C15	H34	1.089449

Total SCF energy

	Value	Units
Total Energy	-2042.18128746	Eh
Nuclear Repulsion	1705.99039384	Eh
Electronic Energy	-3748.17168130	Eh
One Electron Energy	-6206.60723478	Eh
Two Electron Energy	2458.43555348	Eh
Potential Energy	-4079.17280889	Eh
Kinetic Energy	2036.99152143	Eh
Virial Ratio	2.00254776
Dispersion correction	-0.018237231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13382	-1.75119	-0.61737
y	-12.90627	12.61071	-0.29556
z	1.45337	-0.80084	0.65253
μ [Debye]			2.40371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18128746	Eh
Final Single Point Energy	-2042.19952469
Nuclear Repulsion	1705.99039384	Eh
Dispersion correction	-0.018237231	Eh

Report data

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