Terbufos_CONF324_gas

Title:	Terbufos_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391723
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_CONF324_gas
S	1.973387	0.138725	0.953727
S	-0.577993	-1.329050	1.335622
S	-0.994582	-0.073490	-1.819952
P	-1.483578	0.036809	0.040211
O	-3.032387	-0.219270	0.374209
O	-1.226620	1.423826	0.780289
C	3.397286	0.054642	-0.208000
C	2.928038	0.073831	-1.656961
C	4.188204	1.324763	0.097881
C	4.250607	-1.175309	0.074947
C	1.080462	-1.393205	0.606213
C	-3.879387	-1.026874	-0.450084
C	-1.356487	2.675491	0.089331
C	-3.623165	-2.507767	-0.285859
C	-0.000434	3.220828	-0.291225
H	2.356090	-0.815110	-1.922593
H	2.296526	0.937876	-1.858650
H	3.790936	0.114046	-2.326450
H	4.532668	1.345420	1.132540
H	3.589211	2.219332	-0.079364
H	5.066218	1.378576	-0.548824
H	3.709260	-2.101477	-0.124266
H	5.135988	-1.177625	-0.565797
H	4.584065	-1.195421	1.112522
H	0.980355	-1.566509	-0.465541
H	1.558216	-2.259225	1.065440
H	-4.892605	-0.772515	-0.140030
H	-3.760445	-0.731053	-1.495020
H	-1.986950	2.566730	-0.796723
H	-1.870748	3.342083	0.782013
H	-2.638151	-2.787241	-0.658094
H	-3.698234	-2.814837	0.756786
H	-4.365252	-3.066550	-0.856880
H	0.643824	3.317375	0.581455
H	0.491592	2.568566	-1.010697
H	-0.117637	4.206483	-0.743360

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	1.839611
S1	C11	1.806901
S2	P4	2.088958
S2	C11	1.812905
S3	P4	1.926523
P4	O6	1.592972
P4	O5	1.604974
O5	C12	1.431465
O6	C13	1.435602
C7	C8	1.523171
C7	C9	1.527194
C7	C10	1.523481
C8	H18	1.092898
C8	H17	1.089064
C8	H16	1.089909
C9	H20	1.091083
C9	H19	1.090689
C9	H21	1.091802
C10	H24	1.090028
C10	H22	1.091114
C10	H23	1.092913
C11	H26	1.090472
C11	H25	1.090281
C12	C14	1.511841
C12	H28	1.092496
C12	H27	1.089698
C13	H30	1.090237
C13	C15	1.510329
C13	H29	1.092888
C14	H32	1.089512
C14	H31	1.089457
C14	H33	1.090411
C15	H34	1.089018
C15	H35	1.088658
C15	H36	1.090724

Total SCF energy

	Value	Units
Total Energy	-2042.17929932	Eh
Nuclear Repulsion	1736.30060115	Eh
Electronic Energy	-3778.47990047	Eh
One Electron Energy	-6267.71456893	Eh
Two Electron Energy	2489.23466846	Eh
Potential Energy	-4079.19401266	Eh
Kinetic Energy	2037.01471334	Eh
Virial Ratio	2.00253537
Dispersion correction	-0.018714817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82156	-15.69656	0.12500
y	2.71932	-2.77085	-0.05153
z	-7.83445	7.54797	-0.28648
μ [Debye]			0.80520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17929932	Eh
Final Single Point Energy	-2042.19801413
Nuclear Repulsion	1736.30060115	Eh
Dispersion correction	-0.018714817	Eh

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