Terbufos_CONF246_gas

Title:	Terbufos_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391783
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_CONF246_gas
S	2.166229	0.330181	-1.071793
S	0.213218	-1.784085	0.105257
S	-1.722345	0.261252	-1.821888
P	-1.231808	-0.285847	-0.042618
O	-2.318773	-1.043241	0.852178
O	-0.770685	0.906134	0.927024
C	3.347444	0.124206	0.330700
C	3.982739	-1.258368	0.326219
C	4.410344	1.190052	0.067415
C	2.660297	0.400341	1.663485
C	1.321409	-1.246043	-1.236872
C	-3.593145	-0.440322	1.119133
C	-0.533075	2.247275	0.482545
C	-4.657420	-0.982404	0.193704
C	-1.783867	3.089202	0.580256
H	4.776803	-1.296758	1.075282
H	3.266654	-2.039375	0.584040
H	4.426622	-1.496355	-0.641343
H	5.130941	1.201222	0.887768
H	3.971880	2.187625	0.003999
H	4.951251	1.000189	-0.859593
H	2.236725	1.404189	1.685026
H	1.857180	-0.306012	1.861102
H	3.386434	0.327262	2.477539
H	0.735151	-1.161484	-2.153012
H	2.024678	-2.067899	-1.368743
H	-3.817636	-0.675806	2.159448
H	-3.534697	0.648852	1.041674
H	0.249201	2.632592	1.136648
H	-0.142417	2.244978	-0.535643
H	-5.625074	-0.557495	0.463215
H	-4.447321	-0.721648	-0.842014
H	-4.732827	-2.066080	0.270729
H	-2.546597	2.739853	-0.115527
H	-2.193785	3.083317	1.590390
H	-1.550544	4.122633	0.320935

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	1.845178
S1	C11	1.795955
S2	P4	2.086788
S2	C11	1.821781
S3	P4	1.925031
P4	O5	1.598686
P4	O6	1.604263
O5	C12	1.434852
O6	C13	1.432717
C7	C9	1.528104
C7	C10	1.524709
C7	C8	1.521555
C8	H17	1.090514
C8	H16	1.092294
C8	H18	1.090801
C9	H19	1.091954
C9	H21	1.089941
C9	H20	1.091524
C10	H24	1.093297
C10	H22	1.089765
C10	H23	1.087651
C11	H26	1.089690
C11	H25	1.090945
C12	H27	1.090002
C12	C14	1.510944
C12	H28	1.093488
C13	H29	1.090081
C13	C15	1.510917
C13	H30	1.090562
C14	H33	1.089024
C14	H32	1.088507
C14	H31	1.090659
C15	H35	1.090155
C15	H36	1.090718
C15	H34	1.089915

Total SCF energy

	Value	Units
Total Energy	-2042.17897443	Eh
Nuclear Repulsion	1741.68914293	Eh
Electronic Energy	-3783.86811736	Eh
One Electron Energy	-6278.32130205	Eh
Two Electron Energy	2494.45318469	Eh
Potential Energy	-4079.19707143	Eh
Kinetic Energy	2037.01809700	Eh
Virial Ratio	2.00253355
Dispersion correction	-0.019055493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68505	-8.35535	0.32970
y	9.08423	-8.73098	0.35325
z	9.32883	-8.42331	0.90553
μ [Debye]			2.60886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17897443	Eh
Final Single Point Energy	-2042.19802992
Nuclear Repulsion	1741.68914293	Eh
Dispersion correction	-0.019055493	Eh

Report data

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