Terbufos_CONF233_gas

Title:	Terbufos_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391797
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_CONF233_gas
S	2.087591	0.128761	-0.991635
S	0.070473	-1.638288	0.573214
S	-1.608148	0.130384	-1.820096
P	-1.288955	-0.142553	0.058874
O	-2.483609	-0.711736	0.955440
O	-0.865646	1.176466	0.869294
C	3.470819	0.087033	0.220999
C	4.160723	1.434046	0.007425
C	2.969894	-0.018138	1.655376
C	4.436910	-1.045168	-0.104026
C	1.244156	-1.447729	-0.810838
C	-3.778049	-0.095853	0.919456
C	-0.486786	2.410048	0.250454
C	-4.741865	-0.938768	0.117983
C	-1.672111	3.339412	0.130741
H	5.020845	1.515910	0.674641
H	4.520255	1.546991	-1.016135
H	3.490284	2.266097	0.226530
H	3.808960	0.098398	2.346198
H	2.505415	-0.981159	1.860975
H	2.232997	0.752668	1.878632
H	5.297449	-1.006896	0.568076
H	3.979488	-2.026917	0.025780
H	4.803015	-0.974654	-1.127934
H	0.696907	-1.597735	-1.741358
H	1.948879	-2.272717	-0.705280
H	-4.098447	-0.005519	1.957837
H	-3.721549	0.915513	0.507054
H	0.284067	2.834359	0.894551
H	-0.038303	2.224720	-0.726087
H	-4.429470	-1.001434	-0.923562
H	-4.812067	-1.948328	0.521533
H	-5.736544	-0.492870	0.149836
H	-1.345988	4.304867	-0.257565
H	-2.412161	2.937716	-0.561616
H	-2.147333	3.509971	1.096855

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	1.839984
S1	C11	1.797051
S2	P4	2.085621
S2	C11	1.824677
S3	P4	1.925333
P4	O5	1.598436
P4	O6	1.604924
O5	C12	1.433939
O6	C13	1.431161
C7	C9	1.522966
C7	C8	1.528406
C7	C10	1.523434
C8	H18	1.090782
C8	H17	1.090731
C8	H16	1.091645
C9	H19	1.093091
C9	H21	1.089496
C9	H20	1.088770
C10	H23	1.090833
C10	H22	1.092572
C10	H24	1.089675
C11	H26	1.090129
C11	H25	1.089886
C12	H27	1.090436
C12	C14	1.510565
C12	H28	1.093677
C13	H29	1.090466
C13	H30	1.090466
C13	C15	1.510975
C14	H32	1.089492
C14	H31	1.089189
C14	H33	1.090516
C15	H34	1.090523
C15	H35	1.090134
C15	H36	1.090093

Total SCF energy

	Value	Units
Total Energy	-2042.17914178	Eh
Nuclear Repulsion	1730.84268198	Eh
Electronic Energy	-3773.02182376	Eh
One Electron Energy	-6256.72025307	Eh
Two Electron Energy	2483.69842930	Eh
Potential Energy	-4079.19467939	Eh
Kinetic Energy	2037.01553761	Eh
Virial Ratio	2.00253489
Dispersion correction	-0.018345591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23621	-9.80954	0.42666
y	9.19289	-8.75459	0.43830
z	5.75357	-5.02070	0.73287
μ [Debye]			2.42638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17914178	Eh
Final Single Point Energy	-2042.19748737
Nuclear Repulsion	1730.84268198	Eh
Dispersion correction	-0.018345591	Eh

Report data

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