Fenpropathrin_CONF117_water

Title:	Fenpropathrin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412866
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_CONF117_water
O	0.067308	2.295301	-1.164535
O	0.376474	1.724314	0.968805
O	-2.065466	-2.271095	-1.068405
N	-1.555729	4.423274	0.938845
C	3.427751	1.578307	0.266427
C	2.938329	0.267931	-0.256257
C	2.186082	1.553286	-0.621137
C	3.336856	1.912306	1.737628
C	4.638333	2.235914	-0.360320
C	3.658528	-0.413768	-1.398384
C	2.298807	-0.751113	0.656444
C	0.834617	1.840168	-0.141319
C	-1.289210	2.574158	-0.896200
C	-2.139335	1.348360	-0.612653
C	-1.415741	3.587972	0.160055
C	-1.680470	0.079426	-0.934030
C	-3.427264	1.511917	-0.111886
C	-2.508434	-1.015002	-0.726168
C	-4.244906	0.409029	0.073798
C	-3.789117	-0.866983	-0.224601
C	-1.086278	-2.849203	-0.299993
C	-0.284068	-3.795876	-0.925427
C	-0.913371	-2.553007	1.046314
C	0.691052	-4.455637	-0.193018
C	0.070079	-3.221102	1.764467
C	0.875251	-4.171833	1.154356
H	2.351614	1.887554	-1.639123
H	4.279088	1.643300	2.219443
H	3.197103	2.985592	1.877974
H	2.543996	1.402682	2.275510
H	4.675520	2.132943	-1.442882
H	4.638873	3.304405	-0.137271
H	5.558649	1.814337	0.048419
H	4.017529	0.274259	-2.160642
H	4.517250	-0.973418	-1.021816
H	2.993077	-1.126087	-1.889463
H	1.756122	-0.336718	1.500521
H	1.600807	-1.369212	0.088767
H	3.067750	-1.414107	1.058112
H	-1.657469	3.045984	-1.811890
H	-0.696112	-0.084879	-1.355101
H	-3.804457	2.498119	0.128984
H	-5.245275	0.543534	0.462189
H	-4.420308	-1.732671	-0.072555
H	-0.427879	-4.015572	-1.975876
H	-1.533444	-1.816982	1.541798
H	1.313284	-5.192626	-0.683712
H	0.204445	-2.988539	2.812802
H	1.639558	-4.685626	1.721564

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	1.410640
O1	C12	1.357527
O2	C12	1.206521
O3	C18	1.375179
O3	C21	1.372398
N4	C15	1.150582
C5	C8	1.511373
C5	C9	1.513528
C5	C7	1.526479
C5	C6	1.493257
C6	C10	1.512565
C6	C11	1.510120
C6	C7	1.533346
C7	H27	1.084173
C7	C12	1.462527
C8	H30	1.085201
C8	H29	1.091408
C8	H28	1.091930
C9	H32	1.091524
C9	H31	1.088084
C9	H33	1.091685
C10	H34	1.087796
C10	H35	1.091978
C10	H36	1.091504
C11	H38	1.091562
C11	H37	1.085678
C11	H39	1.091866
C13	H40	1.093948
C13	C14	1.518451
C13	C15	1.469525
C14	C16	1.387095
C14	C17	1.391503
C16	H41	1.083170
C16	C18	1.387985
C17	C19	1.385417
C17	H42	1.082999
C18	C20	1.383339
C19	H43	1.081516
C19	C20	1.387441
C20	H44	1.082098
C21	C22	1.389568
C21	C23	1.389306
C22	C24	1.386566
C22	H45	1.082770
C23	C25	1.388981
C23	H46	1.082464
C24	H47	1.082177
C24	C26	1.389205
C25	H48	1.082195
C25	C26	1.387237
C26	H49	1.081607

Solvation input


CPCM Dielectric	-0.03637532Eh
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	-1132.68302245	Eh
Nuclear Repulsion	2344.22191522	Eh
Electronic Energy	-3476.90493767	Eh
One Electron Energy	-6197.86592524	Eh
Two Electron Energy	2720.96098757	Eh
Potential Energy	-2260.32620605	Eh
Kinetic Energy	1127.64318360	Eh
Virial Ratio	2.00446936
Dispersion correction	-0.028039609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.07585	-27.05558	1.02027
y	-5.33576	4.09227	-1.24350
z	2.40398	-4.01193	-1.60794
μ [Debye]			5.78097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68302245	Eh
Final Single Point Energy	-1132.71106206
CPCM Dielectric	-0.03637532	Eh
Nuclear Repulsion	2344.22191522	Eh
Dispersion correction	-0.028039609	Eh

Report data

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