Temephos_CONF363_water

Title:	Temephos_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392114
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_CONF363_water
S	0.107140	-3.260069	0.137486
S	-6.213520	-0.841356	1.563891
S	3.879123	2.382204	-0.665378
P	-5.478752	0.752651	0.793724
P	5.373764	1.184966	-0.594137
O	-4.398682	0.542788	-0.392520
O	5.097721	-0.333604	-1.082012
O	-4.669151	1.727569	1.756241
O	-6.495971	1.755647	0.092689
O	6.648389	1.547502	-1.475535
O	6.028044	0.919075	0.832140
C	-1.192198	-2.071259	-0.050844
C	1.564031	-2.318447	-0.217465
C	-3.338660	-0.336876	-0.253182
C	3.914459	-0.980969	-0.776995
C	-1.065059	-0.751280	0.372842
C	2.613283	-2.342533	0.693511
C	-2.402305	-2.512350	-0.577394
C	1.704188	-1.628253	-1.419258
C	-2.136082	0.120666	0.263619
C	3.798810	-1.676769	0.412923
C	-3.483771	-1.648795	-0.668601
C	2.874482	-0.943245	-1.693944
C	-5.180699	2.080620	3.048108
C	-7.538105	1.274041	-0.765518
C	6.497979	2.035853	-2.814773
C	6.292669	2.007088	1.728904
H	-0.133405	-0.393572	0.791328
H	2.511100	-2.872801	1.631166
H	-2.509293	-3.532496	-0.923003
H	0.898283	-1.616985	-2.141451
H	-2.031720	1.149789	0.581273
H	4.618724	-1.701123	1.118846
H	-4.422817	-1.992545	-1.080919
H	2.987653	-0.401598	-2.623612
H	-6.102967	2.654271	2.959363
H	-4.421705	2.694728	3.524836
H	-5.359865	1.192857	3.654286
H	-8.207691	0.602775	-0.228275
H	-8.093254	2.147028	-1.097485
H	-7.126428	0.760042	-1.634211
H	7.501502	2.189152	-3.202661
H	5.978289	1.312134	-3.443016
H	5.957657	2.982138	-2.824857
H	5.373492	2.534243	1.983344
H	6.718094	1.570326	2.628088
H	7.007476	2.707614	1.297849

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	1.770642
S1	C12	1.771163
S2	P4	1.916742
S3	P5	1.916352
P4	O8	1.591338
P4	O9	1.591284
P4	O6	1.617952
P5	O11	1.591555
P5	O10	1.591529
P5	O7	1.618727
O6	C14	1.384511
O7	C15	1.382833
O8	C24	1.433613
O9	C25	1.433355
O10	C26	1.433411
O11	C27	1.434568
C12	C16	1.392127
C12	C18	1.391465
C13	C17	1.389744
C13	C19	1.392953
C14	C20	1.386586
C14	C22	1.383749
C15	C21	1.383263
C15	C23	1.387001
C16	H28	1.082157
C16	C20	1.385392
C17	C21	1.388325
C17	H29	1.082045
C18	C22	1.386944
C18	H30	1.082400
C19	C23	1.383574
C19	H31	1.082207
C20	H32	1.082077
C21	H33	1.082210
C22	H34	1.081655
C23	H35	1.081883
C24	H37	1.086494
C24	H36	1.089738
C24	H38	1.089805
C25	H39	1.089758
C25	H41	1.090092
C25	H40	1.086508
C26	H42	1.086746
C26	H44	1.089727
C26	H43	1.090200
C27	H47	1.089722
C27	H46	1.086407
C27	H45	1.089733

Solvation input


CPCM Dielectric	-0.03488389Eh
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	-2950.72203199	Eh
Nuclear Repulsion	3283.84055321	Eh
Electronic Energy	-6234.56258520	Eh
One Electron Energy	-10599.79607640	Eh
Two Electron Energy	4365.23349120	Eh
Potential Energy	-5893.27008574	Eh
Kinetic Energy	2942.54805375	Eh
Virial Ratio	2.00277786
Dispersion correction	-0.023166855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37385	-0.55662	0.81723
y	9.68732	-8.23857	1.44876
z	0.57392	-0.90722	-0.33330
μ [Debye]			4.31196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72203199	Eh
Final Single Point Energy	-2950.74519885
CPCM Dielectric	-0.03488389	Eh
Nuclear Repulsion	3283.84055321	Eh
Dispersion correction	-0.023166855	Eh

Report data

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