Temephos_CONF570_water

Title:	Temephos_CONF570_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392022
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_CONF570_water
S	0.020618	-2.988678	-0.410538
S	-5.651305	-0.610396	3.015830
S	5.134936	0.821988	-2.978638
P	-5.688528	0.615529	1.547549
P	5.679549	0.902766	-1.143176
O	-4.988857	0.102309	0.172828
O	4.499820	0.859369	-0.035443
O	-5.012090	2.012342	1.884191
O	-7.106215	1.049954	0.969262
O	6.617990	-0.261820	-0.599425
O	6.463480	2.208023	-0.678381
C	-1.439615	-2.009001	-0.216078
C	1.321979	-1.795844	-0.291244
C	-3.805283	-0.594484	0.099900
C	3.452671	-0.038839	-0.144054
C	-2.548869	-2.314527	-0.997314
C	2.457717	-2.133210	0.436621
C	-1.528862	-0.992584	0.729932
C	1.263356	-0.569733	-0.950085
C	-3.737340	-1.621019	-0.827090
C	3.535793	-1.261057	0.498208
C	-2.700993	-0.270482	0.877435
C	2.322786	0.316566	-0.865767
C	-4.739051	3.002909	0.878124
C	-8.106809	0.066416	0.673126
C	7.680215	-0.796985	-1.399623
C	6.039273	3.506322	-1.116638
H	-2.495716	-3.094206	-1.746297
H	2.510067	-3.076747	0.964225
H	-0.680592	-0.744310	1.354033
H	0.390459	-0.295911	-1.527999
H	-4.600511	-1.866055	-1.432175
H	4.417388	-1.526628	1.066665
H	-2.732882	0.535863	1.598242
H	2.272731	1.275054	-1.364483
H	-5.648540	3.308295	0.362824
H	-4.010989	2.637632	0.154713
H	-4.320714	3.859174	1.399120
H	-8.981780	0.608334	0.325800
H	-7.772107	-0.613744	-0.110034
H	-8.365902	-0.503802	1.564893
H	7.291798	-1.242062	-2.314868
H	8.412687	-0.029550	-1.648107
H	8.158778	-1.566450	-0.800320
H	6.674822	4.225933	-0.608316
H	6.163165	3.610954	-2.193579
H	4.999925	3.696629	-0.848653

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	1.769357
S1	C12	1.769142
S2	P4	1.913146
S3	P5	1.916259
P4	O8	1.588075
P4	O9	1.591533
P4	O6	1.625667
P5	O11	1.591942
P5	O7	1.618863
P5	O10	1.591414
O6	C14	1.375386
O7	C15	1.383870
O8	C24	1.438035
O9	C25	1.433957
O10	C26	1.433541
O11	C27	1.434434
C12	C16	1.390727
C12	C18	1.391403
C13	C17	1.390505
C13	C19	1.393146
C14	C22	1.388882
C14	C20	1.384811
C15	C23	1.387019
C15	C21	1.383194
C16	H28	1.082451
C16	C20	1.386504
C17	H29	1.082298
C17	C21	1.388053
C18	C22	1.384586
C18	H30	1.081991
C19	H31	1.082087
C19	C23	1.383845
C20	H32	1.082236
C21	H33	1.082073
C22	H34	1.082022
C23	H35	1.081630
C24	H38	1.086109
C24	H36	1.089020
C24	H37	1.089415
C25	H39	1.086225
C25	H40	1.089946
C25	H41	1.089737
C26	H42	1.089328
C26	H44	1.086399
C26	H43	1.089594
C27	H47	1.090081
C27	H45	1.086349
C27	H46	1.089082

Solvation input


CPCM Dielectric	-0.03838099Eh
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	-2950.72149414	Eh
Nuclear Repulsion	3261.95671413	Eh
Electronic Energy	-6212.67820827	Eh
One Electron Energy	-10555.26997610	Eh
Two Electron Energy	4342.59176783	Eh
Potential Energy	-5893.26254320	Eh
Kinetic Energy	2942.54104906	Eh
Virial Ratio	2.00278006
Dispersion correction	-0.023537910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09133	-1.70849	0.38284
y	8.43791	-6.78982	1.64809
z	-5.43243	4.09596	-1.33647
μ [Debye]			5.48047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72149414	Eh
Final Single Point Energy	-2950.74503205
CPCM Dielectric	-0.03838099	Eh
Nuclear Repulsion	3261.95671413	Eh
Dispersion correction	-0.023537910	Eh

Report data

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