Terbufos_CONF230_gas

Title:	Terbufos_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391800
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_CONF230_gas
S	2.093689	0.107503	-0.995994
S	0.066908	-1.633312	0.582130
S	-1.625359	0.094205	-1.827782
P	-1.286695	-0.137974	0.053387
O	-2.472823	-0.680677	0.977259
O	-0.844708	1.196532	0.827355
C	3.461465	0.081700	0.233541
C	4.163189	1.419627	0.002003
C	2.942648	0.008614	1.663793
C	4.423242	-1.063232	-0.057565
C	1.242127	-1.462556	-0.802584
C	-3.774167	-0.080615	0.919759
C	-0.477861	2.417013	0.176174
C	-4.729034	-0.963815	0.151730
C	-1.665331	3.344462	0.062046
H	4.537277	1.509050	-1.018678
H	3.495016	2.260111	0.194522
H	5.014410	1.509861	0.679365
H	3.773462	0.142942	2.361301
H	2.477776	-0.950430	1.886211
H	2.201459	0.782550	1.860664
H	5.272404	-1.021055	0.628691
H	3.955831	-2.039278	0.079997
H	4.807262	-1.011963	-1.076076
H	0.694245	-1.617391	-1.731989
H	1.942082	-2.290524	-0.689532
H	-4.093975	0.044870	1.954456
H	-3.728603	0.914849	0.469167
H	0.306143	2.853481	0.795763
H	-0.049539	2.211754	-0.805463
H	-4.422850	-1.055450	-0.889337
H	-4.780904	-1.960655	0.588427
H	-5.730370	-0.532549	0.176545
H	-2.418952	2.929984	-0.607767
H	-2.121373	3.533393	1.033941
H	-1.346952	4.302208	-0.350926

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	1.839357
S1	C11	1.796566
S2	P4	2.085149
S2	C11	1.824207
S3	P4	1.925460
P4	O5	1.598426
P4	O6	1.604770
O5	C12	1.434182
O6	C13	1.431149
C7	C9	1.523198
C7	C8	1.528422
C7	C10	1.523360
C8	H16	1.090747
C8	H17	1.090840
C8	H18	1.091576
C9	H19	1.093075
C9	H21	1.089539
C9	H20	1.088734
C10	H23	1.090900
C10	H22	1.092613
C10	H24	1.089708
C11	H26	1.090068
C11	H25	1.089928
C12	H27	1.090239
C12	C14	1.510524
C12	H28	1.093644
C13	H29	1.090439
C13	H30	1.090505
C13	C15	1.511050
C14	H31	1.089021
C14	H33	1.090541
C14	H32	1.089534
C15	H36	1.090499
C15	H34	1.090131
C15	H35	1.090068

Total SCF energy

	Value	Units
Total Energy	-2042.17910239	Eh
Nuclear Repulsion	1731.45196135	Eh
Electronic Energy	-3773.63106374	Eh
One Electron Energy	-6257.93918376	Eh
Two Electron Energy	2484.30812002	Eh
Potential Energy	-4079.19709161	Eh
Kinetic Energy	2037.01798922	Eh
Virial Ratio	2.00253366
Dispersion correction	-0.018375685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18688	-9.76702	0.41986
y	9.18390	-8.73796	0.44593
z	5.73125	-5.00678	0.72447
μ [Debye]			2.41135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17910239	Eh
Final Single Point Energy	-2042.19747808
Nuclear Repulsion	1731.45196135	Eh
Dispersion correction	-0.018375685	Eh

Report data

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