Terbufos_CONF619_water

Title:	Terbufos_CONF619_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390859
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_CONF619_water
S	2.789743	-1.495425	-0.599867
S	0.196364	-0.263367	-1.443634
S	-2.888545	0.972678	-1.630844
P	-1.590269	0.149113	-0.468581
O	-1.945326	-1.282280	0.147621
O	-1.209892	0.984459	0.850794
C	3.488385	-0.339225	0.659221
C	4.970562	-0.257335	0.310355
C	2.843467	1.033829	0.560020
C	3.310488	-0.922405	2.054541
C	1.022243	-1.429617	-0.282105
C	-3.257534	-1.598374	0.664192
C	-1.356226	2.414221	0.938414
C	-3.570943	-0.907292	1.968602
C	-0.385669	3.175845	0.067824
H	5.474067	0.391074	1.030115
H	5.454341	-1.234684	0.354550
H	5.131733	0.160794	-0.684093
H	1.781854	1.003836	0.804161
H	2.952093	1.460398	-0.437010
H	3.319868	1.711413	1.272578
H	3.749573	-0.248779	2.794364
H	2.259182	-1.047135	2.318817
H	3.800992	-1.891366	2.147945
H	0.612796	-2.422768	-0.451423
H	0.825031	-1.149281	0.751279
H	-4.005297	-1.361218	-0.095012
H	-3.242864	-2.678717	0.794591
H	-2.385815	2.683294	0.696120
H	-1.190216	2.642799	1.989901
H	-2.791948	-1.076362	2.711748
H	-3.716825	0.165901	1.848167
H	-4.500302	-1.320654	2.361661
H	-0.562359	3.002055	-0.993583
H	-0.518143	4.242334	0.252070
H	0.649895	2.925522	0.294808

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	1.846673
S1	C11	1.797042
S2	P4	2.076758
S2	C11	1.841566
S3	P4	1.927339
P4	O5	1.598329
P4	O6	1.607246
O5	C12	1.445217
O6	C13	1.439899
C7	C8	1.524881
C7	C10	1.522716
C7	C9	1.520210
C8	H18	1.090750
C8	H16	1.091790
C8	H17	1.091424
C9	H19	1.089737
C9	H20	1.089876
C9	H21	1.092619
C10	H24	1.090048
C10	H23	1.091166
C10	H22	1.092660
C11	H25	1.087504
C11	H26	1.088744
C12	H28	1.088283
C12	C14	1.509074
C12	H27	1.091688
C13	H29	1.091403
C13	H30	1.088776
C13	C15	1.509960
C14	H32	1.089738
C14	H33	1.090446
C14	H31	1.089809
C15	H35	1.090364
C15	H34	1.089957
C15	H36	1.089301

Solvation input


CPCM Dielectric	-0.02097923Eh
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	-2042.18650539	Eh
Nuclear Repulsion	1702.72991019	Eh
Electronic Energy	-3744.91641558	Eh
One Electron Energy	-6200.36344575	Eh
Two Electron Energy	2455.44703017	Eh
Potential Energy	-4079.14564888	Eh
Kinetic Energy	2036.95914349	Eh
Virial Ratio	2.00256626
Dispersion correction	-0.018523223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.56518	-13.05536	0.50982
y	5.81940	-5.63580	0.18360
z	19.92829	-17.22704	2.70125
μ [Debye]			7.00281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18650539	Eh
Final Single Point Energy	-2042.20502861
CPCM Dielectric	-0.02097923	Eh
Nuclear Repulsion	1702.72991019	Eh
Dispersion correction	-0.018523223	Eh

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