Terbufos_CONF272_gas

Title:	Terbufos_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391766
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_CONF272_gas
S	1.990966	0.106041	-1.024407
S	-0.156708	-1.458953	0.583469
S	-1.589450	0.375839	-1.910273
P	-1.414181	0.093679	-0.015891
O	-2.760522	-0.299996	0.766766
O	-0.911704	1.322213	0.867048
C	3.344411	0.060144	0.219513
C	4.096631	1.365188	-0.038999
C	2.804608	0.045952	1.643669
C	4.268597	-1.124964	-0.028726
C	1.065874	-1.411370	-0.776470
C	-3.638996	-1.299227	0.241663
C	-1.170768	2.684416	0.495110
C	-4.881814	-1.333343	1.097081
C	0.074950	3.325237	-0.068163
H	3.457848	2.234169	0.124675
H	4.945152	1.441909	0.643575
H	4.482760	1.414629	-1.057985
H	2.304631	-0.890799	1.885714
H	2.086249	0.848917	1.805584
H	3.628932	0.171483	2.350490
H	4.668429	-1.111858	-1.042316
H	5.109209	-1.097244	0.668828
H	3.763933	-2.080098	0.123878
H	0.534523	-1.589902	-1.710512
H	1.722404	-2.263221	-0.598475
H	-3.884100	-1.062022	-0.796236
H	-3.134097	-2.269500	0.249838
H	-1.987615	2.739560	-0.228017
H	-1.498123	3.184140	1.407359
H	-5.563471	-2.095969	0.721001
H	-4.647149	-1.574012	2.132812
H	-5.402414	-0.377196	1.074566
H	0.904527	3.259605	0.635851
H	0.373746	2.843061	-0.996960
H	-0.114932	4.380000	-0.270092

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	1.838819
S1	C11	1.794381
S2	P4	2.085938
S2	C11	1.829318
S3	P4	1.923283
P4	O6	1.594164
P4	O5	1.606290
O5	C12	1.430354
O6	C13	1.435635
C7	C8	1.528333
C7	C9	1.523092
C7	C10	1.523228
C8	H18	1.090813
C8	H16	1.090853
C8	H17	1.091687
C9	H19	1.089066
C9	H21	1.093098
C9	H20	1.089499
C10	H24	1.090988
C10	H22	1.089680
C10	H23	1.092693
C11	H25	1.089331
C11	H26	1.090121
C12	H28	1.093810
C12	H27	1.092509
C12	C14	1.509139
C13	C15	1.509881
C13	H30	1.090451
C13	H29	1.092334
C14	H31	1.089812
C14	H32	1.088911
C14	H33	1.088921
C15	H36	1.090576
C15	H35	1.088318
C15	H34	1.090019

Total SCF energy

	Value	Units
Total Energy	-2042.18072484	Eh
Nuclear Repulsion	1729.13817154	Eh
Electronic Energy	-3771.31889638	Eh
One Electron Energy	-6253.41416492	Eh
Two Electron Energy	2482.09526854	Eh
Potential Energy	-4079.20208605	Eh
Kinetic Energy	2037.02136121	Eh
Virial Ratio	2.00253280
Dispersion correction	-0.017995424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95653	-12.65506	0.30146
y	4.26700	-4.41742	-0.15042
z	7.38156	-6.67864	0.70292
μ [Debye]			1.98131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18072484	Eh
Final Single Point Energy	-2042.19872027
Nuclear Repulsion	1729.13817154	Eh
Dispersion correction	-0.017995424	Eh

Report data

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