Temephos_CONF302_water

Title:	Temephos_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392126
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_CONF302_water
S	0.125227	-3.266036	0.749047
S	-5.278174	0.873090	2.288829
S	5.621323	1.214466	1.244684
P	-5.403520	0.851804	0.376604
P	5.363647	1.266526	-0.651838
O	-5.001703	-0.530221	-0.362941
O	4.585072	0.014873	-1.314090
O	-4.489845	1.881582	-0.420716
O	-6.839327	1.106790	-0.259904
O	4.514773	2.468216	-1.257610
O	6.668174	1.301042	-1.562077
C	-1.363295	-2.381910	0.389662
C	1.406452	-2.218742	0.127945
C	-3.786193	-1.139057	-0.100938
C	3.529376	-0.685025	-0.781681
C	-2.466598	-2.650392	1.196193
C	1.504920	-0.876450	0.482305
C	-1.491050	-1.498578	-0.677658
C	2.385015	-2.786928	-0.679388
C	-3.683329	-2.036380	0.947480
C	2.550714	-0.098991	0.012249
C	-2.698603	-0.860761	-0.912188
C	3.457602	-2.027181	-1.117247
C	-4.301087	3.222582	0.051604
C	-8.012044	0.487038	0.283830
C	4.730700	3.820431	-0.833565
C	7.824542	0.520025	-1.233164
H	-2.383253	-3.333853	2.031693
H	0.756612	-0.419953	1.117112
H	-0.653559	-1.290782	-1.329725
H	2.317438	-3.826673	-0.971182
H	-4.539678	-2.250336	1.572473
H	2.585015	0.949699	0.275034
H	-2.792972	-0.168462	-1.738538
H	4.223869	-2.473083	-1.737621
H	-5.241355	3.773311	0.056218
H	-3.611058	3.699039	-0.639104
H	-3.870847	3.226857	1.052491
H	-8.137668	0.742475	1.335686
H	-8.856030	0.871082	-0.282367
H	-7.969170	-0.596340	0.173873
H	4.628136	3.913644	0.247229
H	5.715601	4.172627	-1.139424
H	3.968208	4.422175	-1.320207
H	8.571284	0.740028	-1.990881
H	8.213843	0.793095	-0.252959
H	7.597710	-0.545861	-1.251456

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	1.767521
S1	C12	1.768201
S2	P4	1.916447
S3	P5	1.914655
P4	O8	1.590900
P4	O9	1.591132
P4	O6	1.618140
P5	O10	1.591102
P5	O11	1.591074
P5	O7	1.615980
O6	C14	1.384482
O7	C15	1.373976
O8	C24	1.434223
O9	C25	1.433529
O10	C26	1.433501
O11	C27	1.433652
C12	C16	1.392786
C12	C18	1.391319
C13	C17	1.391767
C13	C19	1.390039
C14	C22	1.385073
C14	C20	1.383817
C15	C21	1.389799
C15	C23	1.385330
C16	H28	1.082647
C16	C20	1.385389
C17	C21	1.385309
C17	H29	1.082282
C18	C22	1.385640
C18	H30	1.081555
C19	C23	1.385417
C19	H31	1.082026
C20	H32	1.081539
C21	H33	1.081658
C22	H34	1.082145
C23	H35	1.082062
C24	H36	1.089692
C24	H37	1.086383
C24	H38	1.089449
C25	H39	1.089693
C25	H40	1.086453
C25	H41	1.089787
C26	H42	1.089644
C26	H43	1.089781
C26	H44	1.086421
C27	H45	1.086352
C27	H46	1.089461
C27	H47	1.089908

Solvation input


CPCM Dielectric	-0.03488445Eh
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	-2950.72044669	Eh
Nuclear Repulsion	3278.15948309	Eh
Electronic Energy	-6228.87992978	Eh
One Electron Energy	-10588.04806417	Eh
Two Electron Energy	4359.16813439	Eh
Potential Energy	-5893.28626207	Eh
Kinetic Energy	2942.56581538	Eh
Virial Ratio	2.00277127
Dispersion correction	-0.022774921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49110	-0.24175	0.24935
y	9.66379	-8.36751	1.29628
z	-4.70285	3.11328	-1.58957
μ [Debye]			5.25191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72044669	Eh
Final Single Point Energy	-2950.74322161
CPCM Dielectric	-0.03488445	Eh
Nuclear Repulsion	3278.15948309	Eh
Dispersion correction	-0.022774921	Eh

Report data

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