Terbufos_CONF14_gas

Title:	Terbufos_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391857
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_CONF14_gas
S	1.588810	-1.308106	-0.809064
S	0.715332	1.544157	0.072696
S	-1.848657	0.106796	-1.647615
P	-1.193467	0.720580	0.054833
O	-1.113091	-0.358148	1.229474
O	-2.029664	1.900234	0.754877
C	2.961402	-1.527482	0.396468
C	4.298205	-1.175528	-0.244311
C	2.739059	-0.722347	1.670376
C	2.910795	-3.021481	0.714766
C	1.536438	0.452934	-1.147481
C	-2.121861	-1.370323	1.372119
C	-2.845118	2.807602	0.005263
C	-1.590764	-2.712383	0.928224
C	-2.038474	3.808650	-0.791680
H	5.112136	-1.352989	0.462671
H	4.483365	-1.776526	-1.133956
H	4.351321	-0.123957	-0.530072
H	2.837898	0.349313	1.504099
H	3.484739	-1.007626	2.416964
H	1.748117	-0.898428	2.086853
H	3.709087	-3.275391	1.414692
H	1.961886	-3.297975	1.176532
H	3.044166	-3.632196	-0.179353
H	2.534472	0.872965	-1.274177
H	1.007834	0.556907	-2.094568
H	-2.392437	-1.378116	2.428577
H	-3.017659	-1.110666	0.802174
H	-3.507812	2.242289	-0.654329
H	-3.459773	3.309977	0.751777
H	-0.688861	-2.981443	1.477299
H	-2.341490	-3.481885	1.111486
H	-1.355025	-2.704536	-0.134286
H	-1.473415	3.322726	-1.586456
H	-2.715279	4.526200	-1.256769
H	-1.342963	4.359382	-0.159446

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	1.839957
S1	C11	1.794026
S2	C11	1.831342
S2	P4	2.078969
S3	P4	1.924665
P4	O6	1.606509
P4	O5	1.596839
O5	C12	1.436128
O6	C13	1.431853
C7	C8	1.523651
C7	C10	1.528368
C7	C9	1.523325
C8	H18	1.091001
C8	H16	1.092611
C8	H17	1.089473
C9	H19	1.088978
C9	H20	1.093077
C9	H21	1.089231
C10	H22	1.091621
C10	H23	1.090919
C10	H24	1.090967
C11	H25	1.090206
C11	H26	1.089590
C12	H27	1.090585
C12	C14	1.510044
C12	H28	1.093029
C13	H30	1.089708
C13	C15	1.512577
C13	H29	1.092613
C14	H32	1.090554
C14	H33	1.088376
C14	H31	1.089636
C15	H36	1.089386
C15	H34	1.089533
C15	H35	1.090528

Total SCF energy

	Value	Units
Total Energy	-2042.17899666	Eh
Nuclear Repulsion	1744.51724984	Eh
Electronic Energy	-3786.69624650	Eh
One Electron Energy	-6284.23950537	Eh
Two Electron Energy	2497.54325887	Eh
Potential Energy	-4079.19956045	Eh
Kinetic Energy	2037.02056379	Eh
Virial Ratio	2.00253234
Dispersion correction	-0.018717835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.61622	-11.29866	0.31756
y	-8.22759	8.35719	0.12960
z	6.36185	-5.74210	0.61974
μ [Debye]			1.80041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17899666	Eh
Final Single Point Energy	-2042.1977145
Nuclear Repulsion	1744.51724984	Eh
Dispersion correction	-0.018717835	Eh

Report data

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