Terbufos_CONF242_gas

Title:	Terbufos_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391787
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_CONF242_gas
S	2.078533	0.489318	-0.959974
S	0.148823	-1.767322	-0.055564
S	-1.692651	0.566688	-1.746853
P	-1.238062	-0.213189	-0.045884
O	-2.363266	-1.041019	0.733062
O	-0.744802	0.837790	1.062365
C	3.418278	0.157332	0.255166
C	2.897039	-0.490204	1.532025
C	4.512134	-0.695032	-0.376222
C	3.956468	1.553465	0.566681
C	1.319703	-1.104987	-1.289710
C	-3.699120	-0.534967	0.858300
C	-0.526512	2.228708	0.807582
C	-4.625362	-1.238302	-0.106164
C	-1.781525	3.034253	1.055140
H	2.572326	-1.517011	1.372043
H	3.694366	-0.511443	2.279411
H	2.051946	0.058351	1.946185
H	4.151480	-1.688501	-0.647370
H	5.331592	-0.837832	0.332376
H	4.915986	-0.226281	-1.273200
H	3.193067	2.179370	1.030904
H	4.793958	1.477244	1.262608
H	4.313581	2.060844	-0.330588
H	0.786612	-0.987149	-2.233066
H	2.065730	-1.888475	-1.425694
H	-3.992608	-0.715135	1.892714
H	-3.726758	0.545828	0.693882
H	0.271469	2.524466	1.489226
H	-0.165395	2.375318	-0.210907
H	-5.648765	-0.895617	0.050669
H	-4.348925	-1.025282	-1.137749
H	-4.604760	-2.317210	0.044340
H	-2.556893	2.778775	0.332772
H	-2.168537	2.875434	2.061653
H	-1.564862	4.097129	0.943007

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	1.838939
S1	C11	1.796206
S2	P4	2.082996
S2	C11	1.825586
S3	P4	1.925657
P4	O5	1.599420
P4	O6	1.605017
O5	C12	1.433973
O6	C13	1.430810
C7	C8	1.523602
C7	C10	1.528358
C7	C9	1.523711
C8	H18	1.089322
C8	H17	1.093054
C8	H16	1.088745
C9	H20	1.092710
C9	H19	1.091134
C9	H21	1.089676
C10	H22	1.090890
C10	H23	1.091565
C10	H24	1.090896
C11	H26	1.090368
C11	H25	1.089951
C12	H28	1.093579
C12	H27	1.090233
C12	C14	1.510892
C13	H29	1.090360
C13	H30	1.090514
C13	C15	1.511703
C14	H33	1.089550
C14	H32	1.089019
C14	H31	1.090589
C15	H36	1.090515
C15	H35	1.089986
C15	H34	1.090083

Total SCF energy

	Value	Units
Total Energy	-2042.17839737	Eh
Nuclear Repulsion	1737.18912808	Eh
Electronic Energy	-3779.36752545	Eh
One Electron Energy	-6269.42709441	Eh
Two Electron Energy	2490.05956896	Eh
Potential Energy	-4079.19479977	Eh
Kinetic Energy	2037.01640241	Eh
Virial Ratio	2.00253410
Dispersion correction	-0.018624669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55593	-9.15328	0.40265
y	7.35658	-7.13314	0.22344
z	8.94515	-8.09534	0.84980
μ [Debye]			2.45678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17839737	Eh
Final Single Point Energy	-2042.19702204
Nuclear Repulsion	1737.18912808	Eh
Dispersion correction	-0.018624669	Eh

Report data

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