Terbufos_CONF18_gas

Title:	Terbufos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391834
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_CONF18_gas
S	1.961956	0.118774	-1.031865
S	-0.114137	-1.604424	0.512295
S	-1.777006	0.377596	-1.712268
P	-1.389480	-0.003845	0.133982
O	-2.649900	-0.390002	1.050977
O	-0.722935	1.164564	0.993428
C	3.351237	-0.032277	0.165682
C	4.297578	-1.151803	-0.249843
C	4.057958	1.317704	0.052404
C	2.856978	-0.236768	1.591984
C	1.044578	-1.416276	-0.892895
C	-3.817106	-1.028886	0.523236
C	-1.119419	2.532266	0.811874
C	-3.595495	-2.487154	0.188592
C	-0.045793	3.295688	0.075028
H	3.817824	-2.130998	-0.209390
H	4.672523	-1.001567	-1.261841
H	5.153565	-1.191295	0.428256
H	3.399718	2.136329	0.346355
H	4.407019	1.509426	-0.963217
H	4.927419	1.334651	0.712384
H	2.401437	-1.215417	1.735143
H	3.700076	-0.163590	2.283923
H	2.116152	0.511969	1.869009
H	0.468570	-1.502521	-1.813770
H	1.705553	-2.281094	-0.830538
H	-4.568845	-0.921834	1.304883
H	-4.163223	-0.483158	-0.357583
H	-2.067850	2.594622	0.272568
H	-1.280593	2.934267	1.812787
H	-2.908380	-2.607121	-0.648174
H	-3.200728	-3.039580	1.040639
H	-4.546730	-2.938471	-0.095273
H	0.102884	2.888228	-0.923359
H	-0.338244	4.342262	-0.018038
H	0.904166	3.254907	0.607613

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	1.840390
S1	C11	1.793676
S2	P4	2.081219
S2	C11	1.831005
S3	P4	1.924659
P4	O6	1.596280
P4	O5	1.605819
O5	C12	1.431451
O6	C13	1.435538
C7	C9	1.527984
C7	C10	1.523301
C7	C8	1.523667
C8	H16	1.091157
C8	H17	1.089630
C8	H18	1.092745
C9	H19	1.090795
C9	H20	1.090911
C9	H21	1.091707
C10	H23	1.093137
C10	H22	1.088929
C10	H24	1.089116
C11	H25	1.089603
C11	H26	1.090269
C12	H27	1.089745
C12	C14	1.512496
C12	H28	1.092455
C13	H29	1.092822
C13	H30	1.090600
C13	C15	1.509446
C14	H31	1.089356
C14	H33	1.090465
C14	H32	1.089495
C15	H34	1.088533
C15	H35	1.090645
C15	H36	1.089831

Total SCF energy

	Value	Units
Total Energy	-2042.17924525	Eh
Nuclear Repulsion	1743.72724133	Eh
Electronic Energy	-3785.90648658	Eh
One Electron Energy	-6282.65781080	Eh
Two Electron Energy	2496.75132421	Eh
Potential Energy	-4079.20013601	Eh
Kinetic Energy	2037.02089076	Eh
Virial Ratio	2.00253230
Dispersion correction	-0.018681714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.68816	-14.42471	0.26345
y	2.71124	-2.84590	-0.13467
z	5.07957	-4.40600	0.67356
μ [Debye]			1.86996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17924525	Eh
Final Single Point Energy	-2042.19792697
Nuclear Repulsion	1743.72724133	Eh
Dispersion correction	-0.018681714	Eh

Report data

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