Temephos_CONF775_water

Title:	Temephos_CONF775_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391934
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF775_water
S	-0.025362	-2.906555	-1.141725
S	-6.413269	-0.193223	-1.164427
S	4.398356	2.317566	0.772988
P	-5.819509	0.673403	0.433109
P	5.589151	0.927074	0.205379
O	-4.214643	0.907424	0.552877
O	5.147047	-0.590081	0.548956
O	-6.248175	-0.097807	1.753596
O	-6.322231	2.156018	0.718441
O	5.952685	0.915673	-1.347624
O	7.013781	0.816102	0.901817
C	-1.245338	-1.746564	-0.596303
C	1.485933	-2.140816	-0.630383
C	-3.263211	-0.008620	0.169201
C	3.920260	-1.081004	0.138573
C	-1.175494	-0.398725	-0.940023
C	1.634345	-1.579578	0.635639
C	-2.329867	-2.211593	0.136560
C	2.567704	-2.171388	-1.503115
C	-2.179277	0.471324	-0.553328
C	2.847759	-1.032582	1.015978
C	-3.345857	-1.346864	0.518204
C	3.794151	-1.650119	-1.116606
C	-5.842218	0.318981	3.068320
C	-6.213833	3.177656	-0.281738
C	5.144687	1.521210	-2.363237
C	7.852228	1.972495	1.015745
H	-0.340570	-0.021526	-1.516184
H	0.804505	-1.562186	1.330097
H	-2.388768	-3.252867	0.424722
H	2.461112	-2.597424	-2.492249
H	-2.126337	1.518673	-0.820852
H	2.966030	-0.596465	1.998898
H	-4.172383	-1.728672	1.102885
H	4.638104	-1.688234	-1.792944
H	-4.762672	0.450500	3.132205
H	-6.141711	-0.474985	3.746434
H	-6.343279	1.242707	3.353903
H	-6.685575	4.065769	0.128970
H	-5.170373	3.396975	-0.507558
H	-6.730878	2.884834	-1.195401
H	4.298599	0.882854	-2.614090
H	4.780750	2.498710	-2.049307
H	5.780921	1.637780	-3.236532
H	8.161752	2.332124	0.034592
H	7.345471	2.772939	1.554499
H	8.729823	1.663348	1.576497

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	C13	1.769700
S1	C12	1.769578
S2	P4	1.911992
S3	P5	1.916674
P4	O6	1.626255
P4	O9	1.591317
P4	O8	1.588145
P5	O11	1.589626
P5	O10	1.595025
P5	O7	1.617177
O6	C14	1.375342
O7	C15	1.383628
O8	C24	1.437711
O9	C25	1.433824
O10	C26	1.432133
O11	C27	1.432905
C12	C16	1.392728
C12	C18	1.389080
C13	C19	1.390261
C13	C17	1.392776
C14	C22	1.385471
C14	C20	1.388275
C15	C21	1.386522
C15	C23	1.383933
C16	H28	1.082284
C16	C20	1.383510
C17	C21	1.384282
C17	H29	1.082224
C18	C22	1.387676
C18	H30	1.082016
C19	C23	1.387546
C19	H31	1.082245
C20	H32	1.082272
C21	H33	1.081812
C22	H34	1.082023
C23	H35	1.082193
C24	H38	1.088986
C24	H36	1.089403
C24	H37	1.086240
C25	H39	1.086263
C25	H40	1.089910
C25	H41	1.089890
C26	H44	1.086750
C26	H43	1.089270
C26	H42	1.089170
C27	H45	1.089862
C27	H46	1.089848
C27	H47	1.086364

Solvation input


CPCM Dielectric	-0.03906876Eh
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	-2950.72077719	Eh
Nuclear Repulsion	3281.54878829	Eh
Electronic Energy	-6232.26956548	Eh
One Electron Energy	-10594.20331423	Eh
Two Electron Energy	4361.93374876	Eh
Potential Energy	-5893.26899629	Eh
Kinetic Energy	2942.54821910	Eh
Virial Ratio	2.00277737
Dispersion correction	-0.024087512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15657	-3.73816	1.41842
y	10.92869	-9.07700	1.85169
z	1.27621	-0.87207	0.40414
μ [Debye]			6.01714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72077719	Eh
Final Single Point Energy	-2950.7448647
CPCM Dielectric	-0.03906876	Eh
Nuclear Repulsion	3281.54878829	Eh
Dispersion correction	-0.024087512	Eh

Report data

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