Terbufos_CONF72_gas

Title:	Terbufos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391568
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_CONF72_gas
S	1.941837	-0.727561	-1.044784
S	0.414805	0.869111	1.122549
S	-1.387055	0.782576	-1.743881
P	-1.456478	0.676054	0.174128
O	-2.158393	-0.599966	0.819744
O	-2.326528	1.760179	0.964422
C	3.348830	-1.370174	-0.045994
C	3.028575	-1.390826	1.442907
C	3.532637	-2.797795	-0.557450
C	4.606881	-0.554263	-0.317849
C	1.571806	0.859656	-0.291447
C	-2.177909	-1.889472	0.199218
C	-2.125261	3.155946	0.722274
C	-0.978773	-2.723781	0.587413
C	-3.201801	3.704366	-0.185142
H	3.837179	-1.888167	1.984856
H	2.932353	-0.388598	1.861611
H	2.101743	-1.925548	1.649133
H	3.728628	-2.821021	-1.630505
H	2.650949	-3.408484	-0.360163
H	4.382735	-3.263858	-0.055318
H	4.499280	0.484395	-0.002212
H	5.453075	-0.969061	0.235269
H	4.859784	-0.556701	-1.377453
H	2.477536	1.341937	0.077537
H	1.156891	1.489688	-1.076572
H	-3.103412	-2.352570	0.541521
H	-2.240238	-1.777469	-0.886097
H	-2.150701	3.636673	1.700361
H	-1.132710	3.338833	0.299379
H	-1.095238	-3.730240	0.183180
H	-0.056121	-2.306208	0.184487
H	-0.884827	-2.803804	1.670223
H	-3.156020	3.243443	-1.170461
H	-4.193637	3.533717	0.232413
H	-3.067433	4.779720	-0.305435

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	1.795466
S1	C7	1.841239
S2	C11	1.827054
S2	P4	2.106768
S3	P4	1.922219
P4	O5	1.593026
P4	O6	1.599024
O5	C12	1.431174
O6	C13	1.430842
C7	C8	1.523094
C7	C9	1.527571
C7	C10	1.523912
C8	H16	1.093114
C8	H18	1.089713
C8	H17	1.090428
C9	H19	1.091054
C9	H20	1.090521
C9	H21	1.091796
C10	H23	1.092722
C10	H24	1.089370
C10	H22	1.090878
C11	H25	1.090454
C11	H26	1.088814
C12	C14	1.511520
C12	H27	1.090040
C12	H28	1.092858
C13	H30	1.094278
C13	H29	1.090138
C13	C15	1.510995
C14	H33	1.089820
C14	H31	1.090838
C14	H32	1.089956
C15	H34	1.088761
C15	H35	1.089593
C15	H36	1.090372

Total SCF energy

	Value	Units
Total Energy	-2042.17969683	Eh
Nuclear Repulsion	1718.67446713	Eh
Electronic Energy	-3760.85416395	Eh
One Electron Energy	-6232.28303911	Eh
Two Electron Energy	2471.42887516	Eh
Potential Energy	-4079.19129556	Eh
Kinetic Energy	2037.01159873	Eh
Virial Ratio	2.00253710
Dispersion correction	-0.018046294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68018	-14.89813	0.78206
y	-8.29587	8.24466	-0.05120
z	3.24933	-2.64491	0.60443
μ [Debye]			2.51570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17969683	Eh
Final Single Point Energy	-2042.19774312
Nuclear Repulsion	1718.67446713	Eh
Dispersion correction	-0.018046294	Eh

Report data

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