Fenpropathrin_CONF25_water

Title:	Fenpropathrin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459547
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF25_water
O	0.044948	2.409016	-0.142071
O	0.973125	0.597740	-1.066061
O	-2.808408	-2.422658	-0.038078
N	-2.407656	4.399295	-1.144037
C	3.072346	0.829957	1.230265
C	3.649616	1.706200	0.167367
C	2.184368	1.885545	0.565444
C	2.838367	-0.644102	0.988408
C	3.406189	1.086117	2.683913
C	4.563779	2.850402	0.552060
C	4.023036	1.153334	-1.188694
C	1.061164	1.529900	-0.304013
C	-1.171300	2.119725	-0.827470
C	-2.005241	1.145567	-0.034023
C	-1.847657	3.406392	-0.991829
C	-2.066084	-0.174843	-0.451598
C	-2.631316	1.541654	1.143214
C	-2.728293	-1.107208	0.335175
C	-3.320065	0.606031	1.896900
C	-3.360366	-0.725330	1.506549
C	-1.673001	-3.067829	-0.464837
C	-1.841752	-4.059545	-1.420625
C	-0.414880	-2.791578	0.057864
C	-0.741410	-4.785513	-1.852491
C	0.676949	-3.521402	-0.390619
C	0.522266	-4.518189	-1.344649
H	1.990599	2.759451	1.176903
H	3.702572	-1.204986	1.348816
H	1.971203	-0.987855	1.555294
H	2.684207	-0.921202	-0.048813
H	4.377226	0.652483	2.932031
H	3.435724	2.142045	2.944457
H	2.662507	0.614072	3.328453
H	5.580380	2.487132	0.716400
H	4.604286	3.585659	-0.253548
H	4.247831	3.374083	1.451882
H	3.458002	0.281874	-1.503055
H	3.901077	1.919990	-1.955917
H	5.077152	0.869051	-1.180407
H	-0.979540	1.729825	-1.831454
H	-1.591829	-0.474054	-1.377452
H	-2.589117	2.572389	1.472530
H	-3.816850	0.908789	2.808153
H	-3.880664	-1.460201	2.106921
H	-2.827329	-4.262966	-1.818959
H	-0.274155	-2.025348	0.809835
H	-0.875985	-5.558811	-2.597145
H	1.655963	-3.307727	0.018159
H	1.378549	-5.082472	-1.687832

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	1.425735
O1	C12	1.353427
O2	C12	1.207224
O3	C18	1.369724
O3	C21	1.373870
N4	C15	1.150053
C5	C9	1.513328
C5	C8	1.511982
C5	C7	1.531260
C5	C6	1.493584
C6	C10	1.514226
C6	C11	1.511292
C6	C7	1.528915
C7	H27	1.084039
C7	C12	1.464249
C8	H29	1.091558
C8	H28	1.091483
C8	H30	1.084609
C9	H32	1.087998
C9	H31	1.092023
C9	H33	1.091477
C10	H36	1.088000
C10	H34	1.091994
C10	H35	1.091443
C11	H38	1.091452
C11	H39	1.091809
C11	H37	1.085140
C13	C15	1.462869
C13	H40	1.093973
C13	C14	1.507979
C14	C17	1.390950
C14	C16	1.386201
C16	H41	1.082428
C16	C18	1.388106
C17	H42	1.082887
C17	C19	1.384850
C18	C20	1.384725
C19	H43	1.081129
C19	C20	1.387991
C20	H44	1.082216
C21	C22	1.387627
C21	C23	1.390108
C22	H45	1.082318
C22	C24	1.387188
C23	C25	1.387757
C23	H46	1.082761
C24	H47	1.081947
C24	C26	1.387891
C25	H48	1.082231
C25	C26	1.388411
C26	H49	1.081393

Solvation input


CPCM Dielectric	-0.03228021Eh
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	-1132.68410245	Eh
Nuclear Repulsion	2296.08158537	Eh
Electronic Energy	-3428.76568782	Eh
One Electron Energy	-6101.09094382	Eh
Two Electron Energy	2672.32525600	Eh
Potential Energy	-2260.35043093	Eh
Kinetic Energy	1127.66632848	Eh
Virial Ratio	2.00444970
Dispersion correction	-0.026139782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86940	-30.10403	1.76537
y	-1.46122	0.48610	-0.97513
z	8.19112	-7.02977	1.16135
μ [Debye]			5.91543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68410245	Eh
Final Single Point Energy	-1132.71024223
CPCM Dielectric	-0.03228021	Eh
Nuclear Repulsion	2296.08158537	Eh
Dispersion correction	-0.026139782	Eh

Report data

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