Temephos_CONF535_water

Title:	Temephos_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392038
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_CONF535_water
S	-0.057039	-3.253942	-0.614341
S	-5.149292	-0.093643	3.167181
S	4.656720	1.573844	-2.623104
P	-5.372972	0.680529	1.431515
P	5.445339	1.097130	-0.944339
O	-5.100778	-0.263040	0.145040
O	4.444589	0.501370	0.177894
O	-4.414445	1.904864	1.066698
O	-6.869291	1.137807	1.161115
O	6.566174	-0.032563	-0.937787
O	6.154084	2.258685	-0.120108
C	-1.524621	-2.299510	-0.365297
C	1.242588	-2.074835	-0.396885
C	-3.902123	-0.935521	-0.009111
C	3.403087	-0.367034	-0.063402
C	-1.714428	-1.058735	-0.968770
C	1.203650	-1.079430	0.575780
C	-2.541575	-2.856523	0.401785
C	2.376936	-2.212247	-1.187641
C	-2.895931	-0.363987	-0.773497
C	2.271980	-0.212945	0.725588
C	-3.739698	-2.179465	0.574418
C	3.468336	-1.374237	-1.013113
C	-4.104991	2.921395	2.027835
C	-7.293192	1.702634	-0.091767
C	7.611105	-0.044323	-1.918399
C	5.591461	3.575164	-0.050344
H	-0.939504	-0.622089	-1.585008
H	0.337792	-0.963250	1.214015
H	-2.402258	-3.817774	0.879034
H	2.422756	-2.978133	-1.951221
H	-3.041465	0.602523	-1.237645
H	2.234405	0.571199	1.470735
H	-4.533220	-2.617451	1.164416
H	4.346202	-1.525369	-1.626113
H	-3.391129	3.588590	1.553087
H	-3.656448	2.489127	2.921587
H	-4.995364	3.485638	2.303765
H	-7.406289	0.923866	-0.844337
H	-8.258562	2.166586	0.090436
H	-6.598280	2.461339	-0.449718
H	8.275621	0.809632	-1.790933
H	8.171192	-0.961709	-1.761877
H	7.201124	-0.040364	-2.928050
H	6.298970	4.184002	0.505178
H	5.456607	3.996018	-1.046035
H	4.636236	3.565900	0.474063

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	1.768222
S1	C12	1.768265
S2	P4	1.913612
S3	P5	1.915053
P4	O9	1.587826
P4	O8	1.597142
P4	O6	1.618465
P5	O11	1.590876
P5	O10	1.591389
P5	O7	1.617355
O6	C14	1.383028
O7	C15	1.377344
O8	C24	1.432788
O9	C25	1.438205
O10	C26	1.433045
O11	C27	1.433363
C12	C16	1.392742
C12	C18	1.390278
C13	C17	1.392273
C13	C19	1.389576
C14	C20	1.386852
C14	C22	1.383577
C15	C23	1.385881
C15	C21	1.387679
C16	H28	1.082089
C16	C20	1.384469
C17	H29	1.081920
C17	C21	1.383679
C18	C22	1.386978
C18	H30	1.082210
C19	C23	1.387038
C19	H31	1.082467
C20	H32	1.082014
C21	H33	1.082376
C22	H34	1.081483
C23	H35	1.081323
C24	H36	1.086340
C24	H37	1.089421
C24	H38	1.089620
C25	H41	1.089341
C25	H40	1.086457
C25	H39	1.088867
C26	H44	1.089723
C26	H43	1.086183
C26	H42	1.089527
C27	H47	1.089745
C27	H45	1.086212
C27	H46	1.089360

Solvation input


CPCM Dielectric	-0.03720833Eh
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	-2950.72062896	Eh
Nuclear Repulsion	3281.17941358	Eh
Electronic Energy	-6231.90004255	Eh
One Electron Energy	-10593.87025983	Eh
Two Electron Energy	4361.97021729	Eh
Potential Energy	-5893.27889684	Eh
Kinetic Energy	2942.55826788	Eh
Virial Ratio	2.00277390
Dispersion correction	-0.023233889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05620	-3.25185	0.80435
y	13.08564	-10.76206	2.32358
z	-3.02456	2.12359	-0.90097
μ [Debye]			6.65627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72062896	Eh
Final Single Point Energy	-2950.74386285
CPCM Dielectric	-0.03720833	Eh
Nuclear Repulsion	3281.17941358	Eh
Dispersion correction	-0.023233889	Eh

Report data

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