Temephos_CONF16_gas

Title:	Temephos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392702
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_CONF16_gas
S	0.113994	-3.727094	0.093827
S	-4.906696	0.495355	2.719437
S	3.492169	2.207852	-0.044099
P	-4.961275	1.060199	0.897364
P	4.872698	1.226661	-0.923580
O	-4.466316	0.003735	-0.216582
O	4.915260	-0.366142	-0.651741
O	-4.091603	2.336850	0.492813
O	-6.389730	1.454468	0.302830
O	4.895179	1.253033	-2.519076
O	6.380986	1.621086	-0.586937
C	-1.205379	-2.549988	0.003863
C	1.531324	-2.697897	-0.145184
C	-3.374150	-0.817825	-0.093998
C	3.779286	-1.121456	-0.501434
C	-1.072664	-1.233124	0.429025
C	2.470772	-2.579776	0.870626
C	-2.436640	-2.989992	-0.470036
C	1.735305	-2.030557	-1.349048
C	-2.147562	-0.362953	0.367351
C	3.598549	-1.793083	0.693781
C	-3.522717	-2.132195	-0.504091
C	2.851910	-1.235342	-1.528676
C	-4.091115	3.503841	1.306593
C	-7.545495	0.686354	0.611619
C	4.725993	2.479172	-3.221723
C	6.784377	1.898104	0.748138
H	-0.124003	-0.869248	0.800579
H	2.310600	-3.090273	1.810697
H	-2.550738	-4.008330	-0.818762
H	1.010670	-2.127250	-2.146768
H	-2.015071	0.665394	0.674198
H	4.328143	-1.691161	1.485862
H	-4.480784	-2.477058	-0.869675
H	3.009037	-0.722344	-2.467970
H	-3.293652	4.143921	0.937171
H	-3.903831	3.257388	2.352863
H	-5.040254	4.035792	1.227285
H	-7.507903	-0.292349	0.130475
H	-7.654986	0.550501	1.688398
H	-8.400362	1.236625	0.225966
H	4.626266	2.226223	-4.274340
H	3.830744	3.005386	-2.887386
H	5.593459	3.127705	-3.092439
H	7.790634	2.305879	0.694341
H	6.121615	2.625304	1.219268
H	6.802586	0.987884	1.349598

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	1.767823
S1	C12	1.770429
S2	P4	1.908397
S3	P5	1.908424
P4	O9	1.596685
P4	O8	1.596818
P4	O6	1.613064
P5	O11	1.594940
P5	O10	1.595872
P5	O7	1.616394
O6	C14	1.372157
O7	C15	1.372417
O8	C24	1.422711
O9	C25	1.421669
O10	C26	1.423290
O11	C27	1.421931
C12	C16	1.390146
C12	C18	1.390751
C13	C17	1.388663
C13	C19	1.391488
C14	C20	1.387180
C14	C22	1.384853
C15	C21	1.382855
C15	C23	1.388604
C16	H28	1.081858
C16	C20	1.384344
C17	C21	1.386377
C17	H29	1.081663
C18	C22	1.384391
C18	H30	1.082423
C19	C23	1.382548
C19	H31	1.082036
C20	H32	1.081299
C21	H33	1.081706
C22	H34	1.081885
C23	H35	1.081725
C24	H36	1.087254
C24	H37	1.091098
C24	H38	1.090929
C25	H41	1.087347
C25	H40	1.090824
C25	H39	1.091225
C26	H44	1.090783
C26	H43	1.090941
C26	H42	1.087167
C27	H47	1.091140
C27	H45	1.087073
C27	H46	1.090888

Total SCF energy

	Value	Units
Total Energy	-2950.71093534	Eh
Nuclear Repulsion	3321.18204379	Eh
Electronic Energy	-6271.89297913	Eh
One Electron Energy	-10673.03519232	Eh
Two Electron Energy	4401.14221319	Eh
Potential Energy	-5893.35809805	Eh
Kinetic Energy	2942.64716271	Eh
Virial Ratio	2.00274031
Dispersion correction	-0.023228886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52589	-0.04193	0.48396
y	10.31899	-9.30267	1.01633
z	-2.00528	1.35469	-0.65059
μ [Debye]			3.30473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71093534	Eh
Final Single Point Energy	-2950.73416422
Nuclear Repulsion	3321.18204379	Eh
Dispersion correction	-0.023228886	Eh

Report data

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