Temephos_CONF631_water

Title:	Temephos_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391988
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_CONF631_water
S	0.064231	-2.995893	-0.138947
S	-6.605320	-0.969189	-0.362089
S	6.151313	-0.407162	1.962969
P	-5.800210	0.767145	-0.301402
P	5.912705	0.825004	0.521089
O	-4.371141	0.869768	0.445727
O	4.933965	0.319896	-0.673617
O	-6.594983	1.919901	0.456599
O	-5.451653	1.462700	-1.690558
O	5.339755	2.233717	0.985452
O	7.184936	1.239785	-0.341802
C	-1.256649	-1.825800	0.009268
C	1.486043	-1.948254	-0.280667
C	-3.364312	-0.058240	0.264579
C	3.795157	-0.430673	-0.490401
C	-1.429368	-0.806898	-0.924526
C	1.640760	-0.797908	0.487827
C	-2.158943	-1.963233	1.057629
C	2.500654	-2.333732	-1.150245
C	-2.477731	0.087271	-0.792757
C	2.786720	-0.028353	0.374075
C	-3.227342	-1.086260	1.179948
C	3.664397	-1.585367	-1.242922
C	-7.311242	1.650891	1.668589
C	-6.401011	1.465538	-2.765101
C	4.986144	3.275926	0.058556
C	8.155058	0.265913	-0.750104
H	-0.741321	-0.699224	-1.752853
H	0.865074	-0.486993	1.175183
H	-2.028592	-2.748961	1.789969
H	2.390157	-3.219095	-1.762972
H	-2.598828	0.893331	-1.504345
H	2.880885	0.878350	0.957967
H	-3.926470	-1.186695	1.999446
H	4.455968	-1.887958	-1.916090
H	-8.116445	0.937899	1.495445
H	-7.733268	2.597621	1.994148
H	-6.647931	1.269805	2.444947
H	-5.932881	1.995726	-3.589664
H	-6.638571	0.449123	-3.077648
H	-7.316870	1.983184	-2.480547
H	4.335934	2.906471	-0.733576
H	4.451049	4.027454	0.632172
H	5.877436	3.724353	-0.377802
H	8.892962	0.795756	-1.345994
H	8.643192	-0.179135	0.116221
H	7.701917	-0.518250	-1.356515

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	1.771774
S1	C12	1.770822
S2	P4	1.914874
S3	P5	1.911592
P4	O6	1.615850
P4	O9	1.592182
P4	O8	1.592192
P5	O11	1.592230
P5	O10	1.590087
P5	O7	1.624927
O6	C14	1.381202
O7	C15	1.376156
O8	C24	1.433288
O9	C25	1.433852
O10	C26	1.438880
O11	C27	1.433971
C12	C18	1.389994
C12	C16	1.392826
C13	C17	1.392055
C13	C19	1.390753
C14	C22	1.383288
C14	C20	1.387501
C15	C21	1.387849
C15	C23	1.384451
C16	C20	1.384184
C16	H28	1.082187
C17	C21	1.385055
C17	H29	1.082042
C18	C22	1.387631
C18	H30	1.081980
C19	C23	1.386700
C19	H31	1.082364
C20	H32	1.082014
C21	H33	1.082547
C22	H34	1.081871
C23	H35	1.082267
C24	H38	1.089926
C24	H37	1.086459
C24	H36	1.089352
C25	H39	1.086347
C25	H41	1.089828
C25	H40	1.089596
C26	H43	1.086350
C26	H44	1.088989
C26	H42	1.089377
C27	H45	1.086426
C27	H47	1.089946
C27	H46	1.089432

Solvation input


CPCM Dielectric	-0.03879924Eh
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	-2950.72199267	Eh
Nuclear Repulsion	3252.38811396	Eh
Electronic Energy	-6203.11010662	Eh
One Electron Energy	-10536.27917555	Eh
Two Electron Energy	4333.16906892	Eh
Potential Energy	-5893.25515619	Eh
Kinetic Energy	2942.53316352	Eh
Virial Ratio	2.00278292
Dispersion correction	-0.023486343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02863	1.64209	-0.38654
y	10.51658	-8.25657	2.26002
z	-6.86093	5.06349	-1.79744
μ [Debye]			7.40527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72199267	Eh
Final Single Point Energy	-2950.74547901
CPCM Dielectric	-0.03879924	Eh
Nuclear Repulsion	3252.38811396	Eh
Dispersion correction	-0.023486343	Eh

Report data

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