Terbufos_CONF95_gas

Title:	Terbufos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391550
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_CONF95_gas
S	1.924861	-0.725717	-1.053650
S	0.434702	0.730384	1.231062
S	-1.372145	0.785320	-1.669875
P	-1.412962	0.707800	0.252291
O	-2.214808	-0.535387	0.875369
O	-2.124606	1.911889	1.026601
C	3.334292	-1.452883	-0.117579
C	3.041214	-1.538917	1.374363
C	3.473142	-2.857350	-0.701761
C	4.605821	-0.653044	-0.375174
C	1.586456	0.810674	-0.187864
C	-2.271200	-1.824248	0.257629
C	-3.447359	2.323758	0.649115
C	-1.054717	-2.667194	0.567007
C	-3.392277	3.643340	-0.083689
H	2.099425	-2.049469	1.571867
H	3.840926	-2.091740	1.873359
H	2.992056	-0.556969	1.845962
H	3.643356	-2.832219	-1.779145
H	2.582324	-3.456901	-0.512573
H	4.324142	-3.365410	-0.243956
H	4.524808	0.374377	-0.016562
H	5.451339	-1.108062	0.146769
H	4.842111	-0.617333	-1.438188
H	2.501932	1.244911	0.213628
H	1.185132	1.508144	-0.920505
H	-3.175108	-2.286498	0.654778
H	-2.397596	-1.709010	-0.821734
H	-3.935520	1.565119	0.031884
H	-4.015325	2.406555	1.576076
H	-0.156685	-2.262512	0.100312
H	-0.886050	-2.741811	1.641081
H	-1.208488	-3.674568	0.178141
H	-4.403714	3.989713	-0.298312
H	-2.895143	4.406130	0.514559
H	-2.860382	3.539560	-1.028463

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	C11	1.795717
S1	C7	1.841601
S2	C11	1.829299
S2	P4	2.091020
S3	P4	1.924162
P4	O5	1.605209
P4	O6	1.598694
O5	C12	1.430365
O6	C13	1.435899
C7	C8	1.522888
C7	C9	1.527441
C7	C10	1.524101
C8	H17	1.092772
C8	H16	1.089329
C8	H18	1.090433
C9	H19	1.091037
C9	H20	1.090326
C9	H21	1.091747
C10	H23	1.092871
C10	H24	1.089544
C10	H22	1.091219
C11	H25	1.089887
C11	H26	1.088250
C12	C14	1.511987
C12	H27	1.090161
C12	H28	1.092831
C13	H30	1.090274
C13	C15	1.510408
C13	H29	1.093073
C14	H32	1.089794
C14	H33	1.090717
C14	H31	1.089969
C15	H35	1.089445
C15	H36	1.089165
C15	H34	1.090432

Total SCF energy

	Value	Units
Total Energy	-2042.17910657	Eh
Nuclear Repulsion	1714.77710607	Eh
Electronic Energy	-3756.95621264	Eh
One Electron Energy	-6224.62011434	Eh
Two Electron Energy	2467.66390170	Eh
Potential Energy	-4079.19064293	Eh
Kinetic Energy	2037.01153636	Eh
Virial Ratio	2.00253684
Dispersion correction	-0.017952783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.40106	-12.17698	0.22409
y	-10.32687	9.93452	-0.39235
z	2.26122	-1.67628	0.58494
μ [Debye]			1.87872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17910657	Eh
Final Single Point Energy	-2042.19705936
Nuclear Repulsion	1714.77710607	Eh
Dispersion correction	-0.017952783	Eh

Report data

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