Temephos_CONF105_water

Title:	Temephos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392239
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_CONF105_water
S	0.027099	-2.709986	0.330512
S	-6.076802	-0.062898	1.859261
S	6.683805	-0.945961	-0.233756
P	-6.118064	0.595629	0.061243
P	6.039393	0.853783	-0.125870
O	-4.695242	0.710437	-0.695366
O	4.482821	1.082466	-0.497673
O	-6.693764	2.065309	-0.163706
O	-6.939089	-0.238621	-1.015889
O	6.103759	1.574961	1.292345
O	6.722385	1.939046	-1.070510
C	-1.366618	-1.657050	0.027924
C	1.375423	-1.587792	0.085910
C	-3.616378	-0.107753	-0.424424
C	3.484876	0.160119	-0.277211
C	-1.372282	-0.311175	0.383902
C	2.187082	-1.241206	1.158662
C	-2.501511	-2.219805	-0.546990
C	1.637275	-1.063619	-1.177441
C	-2.495964	0.464842	0.154185
C	3.250568	-0.367633	0.981595
C	-3.633803	-1.449088	-0.767468
C	2.690891	-0.186041	-1.360996
C	-6.334943	3.129750	0.727239
C	-8.260023	-0.716999	-0.730763
C	7.308796	1.523933	2.070525
C	7.077027	1.622834	-2.424571
H	-0.504140	0.143561	0.842593
H	1.986798	-1.638374	2.144840
H	-2.507923	-3.261838	-0.840631
H	1.018894	-1.336689	-2.022588
H	-2.498670	1.512842	0.425343
H	3.861405	-0.086231	1.829332
H	-4.505941	-1.892286	-1.230577
H	2.896313	0.227984	-2.339838
H	-6.789855	4.032794	0.329546
H	-5.253740	3.264326	0.770735
H	-6.719084	2.942513	1.729516
H	-8.249476	-1.414559	0.106180
H	-8.940721	0.105603	-0.512616
H	-8.600023	-1.233107	-1.624381
H	7.123947	2.112310	2.965519
H	7.544575	0.498656	2.353828
H	8.150635	1.954692	1.527318
H	6.211739	1.281551	-2.993723
H	7.454405	2.540907	-2.866884
H	7.855939	0.861155	-2.453169

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	1.771194
S1	C12	1.772761
S2	P4	1.915262
S3	P5	1.914676
P4	O6	1.615568
P4	O8	1.594363
P4	O9	1.590682
P5	O7	1.616617
P5	O10	1.592349
P5	O11	1.592677
O6	C14	1.380866
O7	C15	1.376671
O8	C24	1.433726
O9	C25	1.433530
O10	C26	1.435368
O11	C27	1.435006
C12	C18	1.391115
C12	C16	1.392168
C13	C17	1.389140
C13	C19	1.392616
C14	C22	1.384616
C14	C20	1.384912
C15	C23	1.387382
C15	C21	1.384924
C16	H28	1.082060
C16	C20	1.384786
C17	C21	1.387618
C17	H29	1.081852
C18	C22	1.387336
C18	H30	1.082635
C19	C23	1.383453
C19	H31	1.082236
C20	H32	1.082515
C21	H33	1.082112
C22	H34	1.082367
C23	H35	1.082472
C24	H36	1.086551
C24	H37	1.090414
C24	H38	1.089578
C25	H39	1.089576
C25	H41	1.086518
C25	H40	1.089776
C26	H43	1.089516
C26	H42	1.086909
C26	H44	1.090560
C27	H46	1.086698
C27	H47	1.089806
C27	H45	1.090473

Solvation input


CPCM Dielectric	-0.03730072Eh
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	-2950.72177700	Eh
Nuclear Repulsion	3234.82535709	Eh
Electronic Energy	-6185.54713408	Eh
One Electron Energy	-10501.50346384	Eh
Two Electron Energy	4315.95632975	Eh
Potential Energy	-5893.27103114	Eh
Kinetic Energy	2942.54925414	Eh
Virial Ratio	2.00277736
Dispersion correction	-0.023161059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19103	0.34433	0.15330
y	8.79118	-6.84172	1.94946
z	-1.73754	1.00539	-0.73216
μ [Debye]			5.30741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.721777	Eh
Final Single Point Energy	-2950.74493806
CPCM Dielectric	-0.03730072	Eh
Nuclear Repulsion	3234.82535709	Eh
Dispersion correction	-0.023161059	Eh

Report data

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