Temephos_CONF141_water

Title:	Temephos_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392207
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_CONF141_water
S	-0.088920	-3.445724	0.043382
S	-3.698476	2.289742	0.639800
S	6.327987	-0.879352	0.067254
P	-5.246454	1.249333	0.209889
P	5.415107	0.788058	-0.177393
O	-5.111792	-0.348537	0.425646
O	3.992691	0.725298	-0.943012
O	-5.773127	1.289888	-1.291296
O	-6.582613	1.546803	1.021332
O	5.011096	1.598838	1.131691
O	6.152092	1.908080	-1.036001
C	-1.580114	-2.494008	0.144347
C	1.110661	-2.172072	-0.242083
C	-3.924896	-1.039875	0.310166
C	3.057139	-0.259225	-0.682976
C	-2.019904	-1.750686	-0.947891
C	1.091594	-0.978280	0.474165
C	-2.333018	-2.518107	1.311522
C	2.115620	-2.400568	-1.175918
C	-3.188014	-1.013255	-0.866534
C	2.061907	-0.016035	0.250611
C	-3.511953	-1.790861	1.396536
C	3.099679	-1.446774	-1.392230
C	-5.919915	2.535583	-1.986670
C	-6.553284	1.738040	2.441415
C	5.939829	1.750458	2.214172
C	6.773421	1.585082	-2.287318
H	-1.448298	-1.739595	-1.866829
H	0.319478	-0.789116	1.208493
H	-1.996233	-3.089113	2.166609
H	2.132800	-3.319398	-1.747497
H	-3.526641	-0.444239	-1.722794
H	2.039439	0.917881	0.796770
H	-4.096687	-1.800342	2.307114
H	3.874819	-1.620982	-2.126336
H	-6.166276	2.289290	-3.015783
H	-4.992359	3.107772	-1.966680
H	-6.724992	3.129412	-1.554911
H	-6.118290	0.876779	2.949658
H	-5.993196	2.636073	2.700010
H	-7.586570	1.853667	2.758370
H	5.435856	2.343138	2.972682
H	6.209877	0.781426	2.632875
H	6.839979	2.272985	1.890152
H	7.576697	0.861448	-2.149547
H	6.046924	1.191871	-2.999198
H	7.187384	2.511460	-2.676499

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	1.772759
S1	C12	1.771896
S2	P4	1.914030
S3	P5	1.916627
P4	O9	1.591304
P4	O8	1.591410
P4	O6	1.617984
P5	O10	1.591945
P5	O11	1.592107
P5	O7	1.616595
O6	C14	1.378407
O7	C15	1.382809
O8	C24	1.434171
O9	C25	1.433202
O10	C26	1.434329
O11	C27	1.433936
C12	C16	1.392453
C12	C18	1.389152
C13	C17	1.392305
C13	C19	1.390755
C14	C22	1.383727
C14	C20	1.388642
C15	C21	1.386078
C15	C23	1.383880
C16	H28	1.082268
C16	C20	1.383801
C17	H29	1.082212
C17	C21	1.384702
C18	C22	1.387805
C18	H30	1.081964
C19	C23	1.387403
C19	H31	1.082241
C20	H32	1.082418
C21	H33	1.082125
C22	H34	1.082200
C23	H35	1.081713
C24	H37	1.090028
C24	H38	1.089586
C24	H36	1.086475
C25	H39	1.090551
C25	H40	1.089511
C25	H41	1.086973
C26	H43	1.089615
C26	H42	1.086552
C26	H44	1.090089
C27	H47	1.086740
C27	H45	1.089899
C27	H46	1.090498

Solvation input


CPCM Dielectric	-0.03577613Eh
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	-2950.72177364	Eh
Nuclear Repulsion	3295.22279914	Eh
Electronic Energy	-6245.94457277	Eh
One Electron Energy	-10622.59683383	Eh
Two Electron Energy	4376.65226105	Eh
Potential Energy	-5893.27784636	Eh
Kinetic Energy	2942.55607272	Eh
Virial Ratio	2.00277504
Dispersion correction	-0.023330193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30314	0.34697	-0.95617
y	9.78380	-8.26586	1.51794
z	0.38535	-0.48229	-0.09694
μ [Debye]			4.56661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72177364	Eh
Final Single Point Energy	-2950.74510383
CPCM Dielectric	-0.03577613	Eh
Nuclear Repulsion	3295.22279914	Eh
Dispersion correction	-0.023330193	Eh

Report data

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