Fenpropathrin_CONF613_water

Title:	Fenpropathrin_CONF613_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412738
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_CONF613_water
O	0.336525	1.901480	0.099000
O	0.349998	2.043104	-2.120906
O	-2.388835	-2.331669	-0.615857
N	-1.519105	2.964175	2.599452
C	3.380452	1.550805	-0.040769
C	2.840745	0.158256	-0.102264
C	2.289287	1.216779	-1.059723
C	3.106149	2.442979	1.148528
C	4.736769	1.864575	-0.635211
C	3.646546	-0.938794	-0.766424
C	2.014414	-0.411556	1.027804
C	0.923850	1.750703	-1.096592
C	-1.004737	2.350670	0.110625
C	-1.996964	1.304340	-0.354163
C	-1.274692	2.687931	1.510312
C	-1.691854	-0.045234	-0.235728
C	-3.218833	1.717171	-0.862027
C	-2.622686	-0.987445	-0.650518
C	-4.143436	0.761411	-1.260421
C	-3.853735	-0.588432	-1.159995
C	-1.321461	-2.821858	0.106862
C	-0.291340	-3.442669	-0.580659
C	-1.312656	-2.740607	1.492560
C	0.759124	-4.004812	0.133962
C	-0.252029	-3.295130	2.193694
C	0.783487	-3.930182	1.519426
H	2.660706	1.118447	-2.073880
H	3.938033	2.361999	1.850793
H	3.050086	3.487245	0.836091
H	2.200127	2.216297	1.700820
H	4.933834	1.342597	-1.569450
H	4.818821	2.933899	-0.838022
H	5.530294	1.602517	0.067552
H	4.164449	-0.613591	-1.666427
H	4.392762	-1.335945	-0.075001
H	2.990621	-1.764724	-1.049500
H	1.302853	-1.143547	0.642796
H	2.675626	-0.941961	1.716119
H	1.459757	0.314534	1.612643
H	-1.124695	3.267595	-0.476315
H	-0.736206	-0.357105	0.163217
H	-3.445460	2.771916	-0.951808
H	-5.099527	1.071701	-1.659735
H	-4.572851	-1.331561	-1.479140
H	-0.314350	-3.494868	-1.661733
H	-2.124820	-2.254482	2.018456
H	1.562808	-4.495740	-0.398710
H	-0.240514	-3.234383	3.273888
H	1.605547	-4.363923	2.072807

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	1.414528
O1	C12	1.340569
O2	C12	1.209968
O3	C21	1.379092
O3	C18	1.364854
N4	C15	1.149902
C5	C8	1.511835
C5	C9	1.513740
C5	C7	1.529863
C5	C6	1.494743
C6	C10	1.514577
C6	C11	1.511477
C6	C7	1.530132
C7	H27	1.084498
C7	C12	1.466578
C8	H28	1.091680
C8	H29	1.091445
C8	H30	1.085029
C9	H32	1.091475
C9	H31	1.088163
C9	H33	1.091894
C10	H34	1.088111
C10	H35	1.092077
C10	H36	1.092030
C11	H37	1.091037
C11	H38	1.091929
C11	H39	1.084845
C13	H40	1.095281
C13	C15	1.464836
C13	C14	1.515041
C14	C16	1.388693
C14	C17	1.386117
C16	C18	1.387898
C16	H41	1.081519
C17	H42	1.082547
C17	C19	1.388195
C18	C20	1.390777
C19	H43	1.081592
C19	C20	1.384228
C20	H44	1.082230
C21	C23	1.388106
C21	C22	1.385367
C22	C24	1.389303
C22	H45	1.082578
C23	H46	1.082818
C23	C25	1.387088
C24	H47	1.081969
C24	C26	1.387686
C25	H48	1.081962
C25	C26	1.389324
C26	H49	1.081732

Solvation input


CPCM Dielectric	-0.03548410Eh
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	-1132.68131452	Eh
Nuclear Repulsion	2355.96051136	Eh
Electronic Energy	-3488.64182588	Eh
One Electron Energy	-6220.54780185	Eh
Two Electron Energy	2731.90597597	Eh
Potential Energy	-2260.34278940	Eh
Kinetic Energy	1127.66147488	Eh
Virial Ratio	2.00445155
Dispersion correction	-0.028967456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.80445	-26.33227	1.47218
y	-2.60150	1.73561	-0.86589
z	1.80732	-2.04730	-0.23998
μ [Debye]			4.38390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68131452	Eh
Final Single Point Energy	-1132.71028198
CPCM Dielectric	-0.0354841	Eh
Nuclear Repulsion	2355.96051136	Eh
Dispersion correction	-0.028967456	Eh

Report data

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