Terbufos_CONF513_gas

Title:	Terbufos_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391619
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_CONF513_gas
S	1.718371	-1.465595	0.618532
S	0.122877	0.657648	1.934043
S	-0.585250	1.124443	-1.387526
P	-1.218752	0.531686	0.333260
O	-1.838769	-0.945394	0.351026
O	-2.373264	1.380194	1.042908
C	3.109601	-1.538764	-0.585469
C	3.268647	-3.028933	-0.877709
C	2.763179	-0.788901	-1.865339
C	4.385854	-0.990854	0.041441
C	1.660496	0.286627	1.056303
C	-1.685470	-1.889138	-0.714570
C	-3.549970	1.751887	0.309973
C	-2.834171	-1.793212	-1.691796
C	-3.458247	3.185005	-0.159985
H	4.080667	-3.180344	-1.591837
H	3.506544	-3.592864	0.025082
H	2.361619	-3.450682	-1.313701
H	2.611963	0.277095	-1.696814
H	1.852196	-1.176551	-2.319328
H	3.577156	-0.891487	-2.587584
H	4.626997	-1.508487	0.969949
H	5.225420	-1.119349	-0.646036
H	4.311283	0.076043	0.256647
H	2.456442	0.556146	1.751060
H	1.725827	0.923938	0.173773
H	-0.729378	-1.739224	-1.218305
H	-1.655800	-2.866357	-0.233141
H	-3.710804	1.080516	-0.538059
H	-4.384612	1.612469	0.996796
H	-2.828135	-0.833249	-2.207869
H	-2.742692	-2.575545	-2.446248
H	-3.794767	-1.921168	-1.192565
H	-4.387892	3.469630	-0.654038
H	-3.299159	3.865028	0.676017
H	-2.643131	3.311343	-0.870640

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	1.841329
S1	C11	1.807007
S2	C11	1.808966
S2	P4	2.092449
S3	P4	1.927120
P4	O5	1.602031
P4	O6	1.598895
O5	C12	1.431659
O6	C13	1.435265
C7	C8	1.526861
C7	C9	1.523276
C7	C10	1.523825
C8	H16	1.091916
C8	H18	1.091174
C8	H17	1.090708
C9	H21	1.093033
C9	H19	1.089777
C9	H20	1.089160
C10	H23	1.092706
C10	H24	1.090937
C10	H22	1.090055
C11	H26	1.090547
C11	H25	1.090348
C12	H28	1.089776
C12	H27	1.091025
C12	C14	1.511187
C13	H29	1.093510
C13	H30	1.089858
C13	C15	1.510993
C14	H33	1.090114
C14	H32	1.090693
C14	H31	1.089907
C15	H36	1.088763
C15	H34	1.090568
C15	H35	1.089330

Total SCF energy

	Value	Units
Total Energy	-2042.17949203	Eh
Nuclear Repulsion	1725.85757466	Eh
Electronic Energy	-3768.03706670	Eh
One Electron Energy	-6246.70087834	Eh
Two Electron Energy	2478.66381164	Eh
Potential Energy	-4079.18857418	Eh
Kinetic Energy	2037.00908215	Eh
Virial Ratio	2.00253824
Dispersion correction	-0.018293776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72506	-7.64889	0.07617
y	-7.35720	7.00256	-0.35464
z	-14.15522	13.68010	-0.47512
μ [Debye]			1.51937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17949203	Eh
Final Single Point Energy	-2042.19778581
Nuclear Repulsion	1725.85757466	Eh
Dispersion correction	-0.018293776	Eh

Report data

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