Terbufos_CONF351_gas

Title:	Terbufos_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391707
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_CONF351_gas
S	2.532849	-1.654936	0.564520
S	-0.251033	-0.590707	1.007575
S	-0.704379	0.775702	-2.084741
P	-1.496820	0.364793	-0.386657
O	-2.830660	-0.494671	-0.522805
O	-2.009119	1.594790	0.510687
C	3.382378	-0.205077	-0.192440
C	2.690001	1.104249	0.163435
C	4.778167	-0.250559	0.426439
C	3.474437	-0.370632	-1.704024
C	0.860783	-1.565217	-0.078025
C	-3.579792	-0.963859	0.606502
C	-1.160997	2.718297	0.772188
C	-3.632961	-2.472126	0.589453
C	-2.007928	3.836196	1.331571
H	2.564236	1.210684	1.240624
H	3.293015	1.942350	-0.195848
H	1.710611	1.187341	-0.307114
H	5.288024	-1.189865	0.207047
H	4.741349	-0.126910	1.509189
H	5.384975	0.559268	0.017142
H	3.971532	-1.302033	-1.973366
H	2.492970	-0.355120	-2.179678
H	4.044978	0.456641	-2.132832
H	0.834006	-1.134876	-1.079863
H	0.480204	-2.582863	-0.134850
H	-3.148810	-0.610330	1.546337
H	-4.577052	-0.530208	0.522634
H	-0.381016	2.424660	1.480617
H	-0.670999	3.029653	-0.154316
H	-2.639166	-2.898703	0.721813
H	-4.262842	-2.827522	1.405290
H	-4.050269	-2.844288	-0.345254
H	-2.499384	3.542632	2.258739
H	-1.375078	4.697250	1.546504
H	-2.770366	4.149207	0.619243

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	1.793521
S1	C7	1.843035
S2	C11	1.834212
S2	P4	2.099726
S3	P4	1.918410
P4	O5	1.592590
P4	O6	1.606415
O5	C12	1.434110
O6	C13	1.431769
C7	C9	1.527517
C7	C8	1.523275
C7	C10	1.523407
C8	H16	1.089716
C8	H17	1.093217
C8	H18	1.089736
C9	H21	1.091586
C9	H20	1.090409
C9	H19	1.091047
C10	H22	1.089567
C10	H23	1.090763
C10	H24	1.092600
C11	H26	1.087967
C11	H25	1.090683
C12	C14	1.509300
C12	H27	1.092711
C12	H28	1.090695
C13	C15	1.509934
C13	H30	1.093366
C13	H29	1.093830
C14	H32	1.090251
C14	H31	1.089548
C14	H33	1.089187
C15	H35	1.090004
C15	H34	1.089656
C15	H36	1.089357

Total SCF energy

	Value	Units
Total Energy	-2042.18171272	Eh
Nuclear Repulsion	1700.35814529	Eh
Electronic Energy	-3742.53985801	Eh
One Electron Energy	-6195.34786050	Eh
Two Electron Energy	2452.80800249	Eh
Potential Energy	-4079.17672824	Eh
Kinetic Energy	2036.99501553	Eh
Virial Ratio	2.00254625
Dispersion correction	-0.017915840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58632	-9.78001	-0.19369
y	5.41918	-5.11192	0.30726
z	4.71420	-3.85351	0.86070
μ [Debye]			2.37454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18171272	Eh
Final Single Point Energy	-2042.19962856
Nuclear Repulsion	1700.35814529	Eh
Dispersion correction	-0.017915840	Eh

Report data

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