Fenpropathrin_CONF684_water

Title:	Fenpropathrin_CONF684_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412717
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF684_water
O	0.279734	1.863958	-0.219263
O	1.116105	3.726001	0.660464
O	-2.668525	-2.312545	-0.321744
N	-1.504195	2.541799	2.600783
C	3.136033	0.779369	0.506527
C	2.997489	0.881861	-0.980768
C	2.629393	2.083452	-0.120535
C	2.200533	-0.094085	1.312004
C	4.501226	0.847453	1.153172
C	4.233481	1.077469	-1.835493
C	1.976363	0.046421	-1.723132
C	1.299911	2.643852	0.149324
C	-1.042079	2.311321	0.034292
C	-1.971829	1.278749	-0.550634
C	-1.271014	2.449736	1.478032
C	-1.876280	-0.040606	-0.119682
C	-2.881554	1.643627	-1.529371
C	-2.689990	-1.000604	-0.699923
C	-3.706516	0.672685	-2.084078
C	-3.610353	-0.647441	-1.681895
C	-1.509176	-2.854511	0.187513
C	-0.319523	-2.803207	-0.527656
C	-1.580747	-3.502734	1.409899
C	0.811512	-3.408005	0.000333
C	-0.444273	-4.116904	1.919966
C	0.754421	-4.067159	1.222432
H	3.369092	2.877213	-0.116900
H	1.193425	-0.180891	0.914091
H	2.610198	-1.104173	1.378005
H	2.116597	0.288090	2.331143
H	5.177104	1.546537	0.664986
H	4.409994	1.158234	2.195455
H	4.974312	-0.136668	1.144362
H	4.744532	0.126089	-1.995863
H	3.950465	1.466070	-2.815617
H	4.952303	1.774995	-1.409769
H	1.116521	-0.261941	-1.138323
H	1.608734	0.575928	-2.603862
H	2.465600	-0.864098	-2.076316
H	-1.225001	3.287843	-0.424124
H	-1.171552	-0.310128	0.658761
H	-2.944101	2.671847	-1.860943
H	-4.420164	0.945375	-2.849569
H	-4.243235	-1.406209	-2.124045
H	-0.273065	-2.300930	-1.485938
H	-2.516290	-3.531942	1.953580
H	1.741152	-3.366248	-0.552114
H	-0.498761	-4.628323	2.871928
H	1.638547	-4.542529	1.625691

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.418314
O1	C12	1.335984
O2	C12	1.210824
O3	C21	1.377374
O3	C18	1.365529
N4	C15	1.150399
C5	C9	1.512130
C5	C7	1.533142
C5	C6	1.497246
C5	C8	1.512242
C6	C7	1.522930
C6	C10	1.515419
C6	C11	1.513857
C7	H27	1.085000
C7	C12	1.467786
C8	H28	1.086341
C8	H29	1.091998
C8	H30	1.091672
C9	H32	1.091449
C9	H31	1.088051
C9	H33	1.091963
C10	H35	1.091674
C10	H36	1.088342
C10	H34	1.091795
C11	H39	1.092308
C11	H37	1.084628
C11	H38	1.091428
C13	H40	1.094167
C13	C15	1.468317
C13	C14	1.507574
C14	C17	1.385158
C14	C16	1.391239
C16	H41	1.084093
C16	C18	1.385785
C17	H42	1.082168
C17	C19	1.389601
C18	C20	1.391424
C19	H43	1.081494
C19	C20	1.383377
C20	H44	1.082481
C21	C23	1.385476
C21	C22	1.389019
C22	C24	1.387009
C22	H45	1.082933
C23	H46	1.082443
C23	C25	1.388865
C24	H47	1.082207
C24	C26	1.389701
C25	H48	1.082012
C25	C26	1.387766
C26	H49	1.081792

Solvation input


CPCM Dielectric	-0.03851852Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68242398	Eh
Nuclear Repulsion	2342.92707402	Eh
Electronic Energy	-3475.60949800	Eh
One Electron Energy	-6194.16983165	Eh
Two Electron Energy	2718.56033365	Eh
Potential Energy	-2260.34552581	Eh
Kinetic Energy	1127.66310184	Eh
Virial Ratio	2.00445108
Dispersion correction	-0.028760220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52225	-25.48006	1.04219
y	-6.24153	4.67687	-1.56466
z	-5.51900	3.20941	-2.30958
μ [Debye]			7.56948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68242398	Eh
Final Single Point Energy	-1132.7111842
CPCM Dielectric	-0.03851852	Eh
Nuclear Repulsion	2342.92707402	Eh
Dispersion correction	-0.028760220	Eh

Report data

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