Terbufos_CONF497_gas

Title:	Terbufos_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391632
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_CONF497_gas
S	2.961929	-0.203730	1.050873
S	-0.038987	-0.099089	1.306563
S	-0.792370	0.598963	-1.947158
P	-1.435524	0.439848	-0.135224
O	-2.575152	-0.663671	0.106952
O	-2.125275	1.737049	0.489723
C	3.182622	-1.290488	-0.421442
C	1.964885	-2.172174	-0.662755
C	3.495468	-0.456544	-1.657495
C	4.390501	-2.146993	-0.045780
C	1.476608	0.732175	0.687778
C	-2.431684	-1.983992	-0.426952
C	-3.024515	2.557493	-0.269195
C	-3.673655	-2.768889	-0.082290
C	-3.050108	3.934023	0.349709
H	1.099659	-1.593807	-0.987085
H	2.189857	-2.890229	-1.455492
H	1.689707	-2.727741	0.233244
H	2.657190	0.178390	-1.946995
H	3.700637	-1.114395	-2.505570
H	4.368127	0.176728	-1.500293
H	5.271814	-1.536305	0.156430
H	4.190209	-2.757925	0.834996
H	4.634928	-2.818322	-0.871016
H	1.567892	1.691555	1.192919
H	1.367383	0.918044	-0.381531
H	-2.288619	-1.925774	-1.508581
H	-1.542182	-2.456431	0.001015
H	-2.692936	2.606741	-1.309438
H	-4.017030	2.101352	-0.252430
H	-4.562856	-2.312083	-0.514856
H	-3.587613	-3.779517	-0.480662
H	-3.812898	-2.842290	0.995502
H	-3.747768	4.567028	-0.198649
H	-3.373182	3.900648	1.389469
H	-2.067782	4.403222	0.308515

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	1.843220
S1	C11	1.792745
S2	C11	1.836007
S2	P4	2.078345
S3	P4	1.929267
P4	O5	1.604729
P4	O6	1.596573
O5	C12	1.431392
O6	C13	1.434475
C7	C9	1.523536
C7	C10	1.527643
C7	C8	1.522657
C8	H17	1.092999
C8	H16	1.090098
C8	H18	1.089583
C9	H20	1.092746
C9	H19	1.090716
C9	H21	1.089624
C10	H23	1.090468
C10	H22	1.091119
C10	H24	1.091532
C11	H26	1.090825
C11	H25	1.088076
C12	H27	1.092602
C12	H28	1.094335
C12	C14	1.509088
C13	H29	1.092921
C13	H30	1.092443
C13	C15	1.509481
C14	H33	1.089225
C14	H31	1.089249
C14	H32	1.089712
C15	H36	1.089408
C15	H35	1.089308
C15	H34	1.090010

Total SCF energy

	Value	Units
Total Energy	-2042.18368541	Eh
Nuclear Repulsion	1685.04017733	Eh
Electronic Energy	-3727.22386273	Eh
One Electron Energy	-6164.84249772	Eh
Two Electron Energy	2437.61863499	Eh
Potential Energy	-4079.18755771	Eh
Kinetic Energy	2037.00387230	Eh
Virial Ratio	2.00254286
Dispersion correction	-0.017032933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58248	-4.10307	-0.52059
y	-7.36299	7.13718	-0.22580
z	-6.79104	6.54518	-0.24586
μ [Debye]			1.57192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18368541	Eh
Final Single Point Energy	-2042.20071834
Nuclear Repulsion	1685.04017733	Eh
Dispersion correction	-0.017032933	Eh

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