Temephos_CONF490_water

Title:	Temephos_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392070
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_CONF490_water
S	0.031015	-3.772854	-0.303866
S	-6.142472	2.070506	1.649407
S	3.655958	1.881540	0.904083
P	-5.023875	0.961328	0.565006
P	4.815424	1.304551	-0.506796
O	-4.439187	-0.285999	1.404547
O	4.754986	-0.269278	-0.876059
O	-3.769450	1.657950	-0.133773
O	-5.693622	0.210708	-0.670482
O	4.613152	1.941617	-1.951569
O	6.380156	1.500588	-0.292456
C	-1.268365	-2.670922	0.177794
C	1.411378	-2.676247	-0.456905
C	-3.383980	-1.068098	0.958186
C	3.621396	-1.041056	-0.734779
C	-1.049819	-1.593487	1.032197
C	1.367699	-1.584074	-1.319896
C	-2.556478	-2.943589	-0.270707
C	2.571886	-2.946583	0.257061
C	-2.105550	-0.782275	1.411019
C	2.467889	-0.756080	-1.452772
C	-3.621322	-2.147646	0.126222
C	3.684547	-2.129660	0.115666
C	-3.009914	2.676120	0.529654
C	-6.433536	0.951218	-1.650074
C	4.516804	3.362435	-2.118859
C	6.989523	1.216512	0.973042
H	-0.057382	-1.376180	1.404745
H	0.472516	-1.371857	-1.889766
H	-2.739649	-3.773679	-0.940831
H	2.612576	-3.788453	0.935523
H	-1.936191	0.055460	2.075294
H	2.429977	0.087219	-2.130177
H	-4.622352	-2.374155	-0.215116
H	4.589695	-2.335855	0.671737
H	-3.643865	3.520650	0.797462
H	-2.251603	3.004365	-0.175553
H	-2.523816	2.289708	1.424937
H	-6.891603	0.221639	-2.311871
H	-7.214393	1.549226	-1.179538
H	-5.776375	1.600203	-2.227995
H	3.683889	3.767549	-1.544743
H	5.441062	3.856065	-1.819733
H	4.343343	3.538328	-3.176792
H	8.053985	1.396470	0.850877
H	6.598732	1.873423	1.749270
H	6.833586	0.177157	1.262637

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	1.769568
S1	C12	1.770491
S2	P4	1.912449
S3	P5	1.915165
P4	O9	1.593243
P4	O8	1.595981
P4	O6	1.613231
P5	O11	1.591464
P5	O10	1.591897
P5	O7	1.617698
O6	C14	1.387220
O7	C15	1.378633
O8	C24	1.433074
O9	C25	1.433676
O10	C26	1.433873
O11	C27	1.433008
C12	C18	1.390948
C12	C16	1.392348
C13	C19	1.389103
C13	C17	1.392660
C14	C20	1.386050
C14	C22	1.383445
C15	C23	1.382861
C15	C21	1.388274
C16	H28	1.082102
C16	C20	1.384247
C17	H29	1.082192
C17	C21	1.383347
C18	H30	1.082436
C18	C22	1.387433
C19	H31	1.081994
C19	C23	1.387577
C20	H32	1.082471
C21	H33	1.082344
C22	H34	1.081609
C23	H35	1.082139
C24	H36	1.089425
C24	H38	1.089558
C24	H37	1.086323
C25	H41	1.089511
C25	H40	1.090301
C25	H39	1.086318
C26	H43	1.089679
C26	H42	1.089713
C26	H44	1.086393
C27	H47	1.090156
C27	H46	1.089394
C27	H45	1.086457

Solvation input


CPCM Dielectric	-0.03787217Eh
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	-2950.72149409	Eh
Nuclear Repulsion	3338.24715291	Eh
Electronic Energy	-6288.96864699	Eh
One Electron Energy	-10707.56937604	Eh
Two Electron Energy	4418.60072905	Eh
Potential Energy	-5893.28526075	Eh
Kinetic Energy	2942.56376666	Eh
Virial Ratio	2.00277232
Dispersion correction	-0.023901902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58303	-5.31201	2.27103
y	9.42972	-8.52865	0.90107
z	-6.12370	4.53261	-1.59109
μ [Debye]			7.41101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72149409	Eh
Final Single Point Energy	-2950.74539599
CPCM Dielectric	-0.03787217	Eh
Nuclear Repulsion	3338.24715291	Eh
Dispersion correction	-0.023901902	Eh

Report data

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