Temephos_CONF525_water

Title:	Temephos_CONF525_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392044
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_CONF525_water
S	-0.026000	-3.654084	0.320512
S	-3.415685	2.295090	-0.144105
S	5.221415	0.900755	1.895641
P	-4.939308	1.188475	0.204880
P	5.069719	1.213032	0.015955
O	-4.869285	-0.326452	-0.361693
O	4.497940	-0.027404	-0.862365
O	-6.338351	1.654960	-0.392463
O	-5.310069	0.918415	1.728512
O	4.153578	2.461319	-0.336577
O	6.396281	1.520326	-0.807845
C	-1.459438	-2.638568	0.103109
C	1.290150	-2.516290	-0.011056
C	-3.730376	-1.093988	-0.196428
C	3.429967	-0.824519	-0.522866
C	-1.673843	-1.934977	-1.079986
C	1.213022	-1.166954	0.318250
C	-2.402593	-2.581250	1.121132
C	2.456153	-3.012884	-0.585083
C	-2.800631	-1.145356	-1.224506
C	2.271520	-0.315583	0.047111
C	-3.549911	-1.814482	0.970620
C	3.532332	-2.172899	-0.824655
C	-6.439015	2.168439	-1.727007
C	-5.188763	1.949153	2.717405
C	3.811330	2.817603	-1.686444
C	7.559527	0.694701	-0.662408
H	-0.953885	-1.986219	-1.886387
H	0.321296	-0.759251	0.775389
H	-2.243093	-3.123235	2.043914
H	2.532865	-4.058036	-0.856421
H	-2.963908	-0.586052	-2.136022
H	2.169929	0.736238	0.278695
H	-4.285720	-1.777201	1.762784
H	4.437608	-2.563073	-1.271383
H	-7.472641	2.471690	-1.865044
H	-6.188408	1.403306	-2.460771
H	-5.788770	3.031326	-1.863936
H	-5.438489	1.491796	3.669918
H	-4.171021	2.333824	2.757950
H	-5.879917	2.767028	2.518691
H	3.388343	1.973555	-2.228758
H	3.063403	3.601313	-1.615273
H	4.680368	3.198733	-2.219200
H	7.364603	-0.322717	-1.000016
H	8.333153	1.135818	-1.284050
H	7.896291	0.676516	0.373792

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	1.771091
S1	C12	1.770108
S2	P4	1.915154
S3	P5	1.911478
P4	O9	1.591179
P4	O8	1.591147
P4	O6	1.618923
P5	O11	1.591491
P5	O10	1.588022
P5	O7	1.623902
O6	C14	1.383307
O7	C15	1.375216
O8	C24	1.433458
O9	C25	1.433543
O10	C26	1.437433
O11	C27	1.433858
C12	C18	1.388956
C12	C16	1.393099
C13	C19	1.391286
C13	C17	1.391078
C14	C22	1.383358
C14	C20	1.387086
C15	C21	1.387764
C15	C23	1.385527
C16	C20	1.383488
C16	H28	1.082242
C17	H29	1.081838
C17	C21	1.385196
C18	H30	1.081996
C18	C22	1.388137
C19	C23	1.386049
C19	H31	1.082521
C20	H32	1.081823
C21	H33	1.081794
C22	H34	1.081817
C23	H35	1.082278
C24	H36	1.086001
C24	H38	1.089102
C24	H37	1.089331
C25	H40	1.088767
C25	H41	1.089082
C25	H39	1.085735
C26	H44	1.088263
C26	H43	1.085662
C26	H42	1.088779
C27	H47	1.089702
C27	H46	1.086057
C27	H45	1.089548

Solvation input


CPCM Dielectric	-0.03736790Eh
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	-2950.72154283	Eh
Nuclear Repulsion	3328.95207786	Eh
Electronic Energy	-6279.67362069	Eh
One Electron Energy	-10689.51692545	Eh
Two Electron Energy	4409.84330476	Eh
Potential Energy	-5893.28293405	Eh
Kinetic Energy	2942.56139122	Eh
Virial Ratio	2.00277315
Dispersion correction	-0.023853720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90292	1.09092	-0.81199
y	6.81085	-6.32714	0.48371
z	-6.78575	4.77213	-2.01362
μ [Debye]			5.65399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72154283	Eh
Final Single Point Energy	-2950.74539655
CPCM Dielectric	-0.0373679	Eh
Nuclear Repulsion	3328.95207786	Eh
Dispersion correction	-0.023853720	Eh

Report data

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