Terbufos_CONF508_water

Title:	Terbufos_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390922
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_CONF508_water
S	1.629333	-1.537677	0.432166
S	-0.319634	0.349405	1.638715
S	-0.307528	1.492170	-1.565088
P	-1.368197	0.755037	-0.137017
O	-2.260598	-0.518828	-0.487236
O	-2.570212	1.640494	0.433891
C	3.202242	-1.396528	-0.519789
C	3.540177	-2.834161	-0.898907
C	2.992492	-0.561943	-1.774886
C	4.302214	-0.806638	0.351595
C	1.382154	0.139750	1.056674
C	-1.723143	-1.676864	-1.162912
C	-2.343411	2.992637	0.884494
C	-1.836563	-2.884089	-0.269424
C	-3.630720	3.762896	0.755168
H	3.707312	-3.455651	-0.018492
H	2.749900	-3.291656	-1.496404
H	4.454160	-2.846637	-1.495550
H	2.713400	0.466117	-1.544746
H	2.213050	-0.986658	-2.406849
H	3.918567	-0.528240	-2.353636
H	4.086320	0.222506	0.642713
H	4.452651	-1.392867	1.259266
H	5.244173	-0.795802	-0.202684
H	2.002766	0.337614	1.929664
H	1.596594	0.891663	0.298749
H	-2.309382	-1.800283	-2.072809
H	-0.684775	-1.504126	-1.452315
H	-2.005295	2.960957	1.921767
H	-1.555624	3.456112	0.285683
H	-2.870595	-3.079373	0.014484
H	-1.466256	-3.758815	-0.804219
H	-1.240257	-2.767022	0.634856
H	-3.472063	4.779388	1.115125
H	-3.958092	3.821871	-0.282463
H	-4.428436	3.319457	1.350647

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	1.843959
S1	C11	1.806895
S2	P4	2.101724
S2	C11	1.810748
S3	P4	1.925557
P4	O6	1.598377
P4	O5	1.594291
O5	C12	1.444453
O6	C13	1.443181
C7	C10	1.522241
C7	C8	1.524703
C7	C9	1.521774
C8	H18	1.091560
C8	H17	1.091257
C8	H16	1.090557
C9	H21	1.092567
C9	H19	1.089846
C9	H20	1.089628
C10	H22	1.091099
C10	H24	1.092991
C10	H23	1.090946
C11	H26	1.088948
C11	H25	1.089230
C12	H27	1.089413
C12	H28	1.091696
C12	C14	1.506180
C13	H29	1.091449
C13	H30	1.092699
C13	C15	1.505719
C14	H33	1.089499
C14	H31	1.089937
C14	H32	1.090082
C15	H35	1.089646
C15	H34	1.089953
C15	H36	1.089763

Solvation input


CPCM Dielectric	-0.01832343Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18662798	Eh
Nuclear Repulsion	1710.56845801	Eh
Electronic Energy	-3752.75508599	Eh
One Electron Energy	-6216.57477292	Eh
Two Electron Energy	2463.81968693	Eh
Potential Energy	-4079.17197760	Eh
Kinetic Energy	2036.98534962	Eh
Virial Ratio	2.00255342
Dispersion correction	-0.017863053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69091	-12.51941	1.17151
y	-6.63136	6.64709	0.01573
z	-3.46518	3.86799	0.40281
μ [Debye]			3.14909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18662798	Eh
Final Single Point Energy	-2042.20449104
CPCM Dielectric	-0.01832343	Eh
Nuclear Repulsion	1710.56845801	Eh
Dispersion correction	-0.017863053	Eh

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