Fenpropathrin_CONF110_water

Title:	Fenpropathrin_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459494
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_CONF110_water
O	0.548611	1.596783	0.718319
O	0.733472	2.550109	-1.289722
O	-2.135705	-2.607789	-0.760499
N	-1.657767	1.669593	3.172314
C	3.541022	1.154950	-1.405691
C	3.831714	2.431325	-0.686174
C	2.658217	1.562879	-0.225909
C	3.001417	1.158070	-2.817556
C	4.413009	-0.059272	-1.168971
C	4.994858	2.506586	0.278610
C	3.594518	3.770297	-1.344257
C	1.258316	1.968151	-0.371889
C	-0.838064	1.904389	0.701009
C	-1.632740	0.975689	-0.187044
C	-1.277078	1.767896	2.091202
C	-1.496491	-0.398358	-0.028936
C	-2.487371	1.498823	-1.145942
C	-2.243447	-1.246365	-0.833157
C	-3.219295	0.636047	-1.949640
C	-3.106356	-0.735519	-1.795043
C	-1.939786	-3.222180	0.453393
C	-2.653265	-2.855179	1.587758
C	-1.040052	-4.276688	0.489265
C	-2.448863	-3.554143	2.768476
C	-0.855474	-4.974692	1.674541
C	-1.552303	-4.613485	2.819288
H	2.845120	1.009330	0.687359
H	3.834911	1.066766	-3.516693
H	2.350891	0.296484	-2.977442
H	2.444670	2.046650	-3.095897
H	5.326023	0.006858	-1.764394
H	4.702510	-0.190571	-0.128423
H	3.886495	-0.964882	-1.475480
H	4.849405	3.330013	0.980016
H	5.130669	1.601132	0.866377
H	5.924423	2.696564	-0.261912
H	4.506679	4.085144	-1.854777
H	2.793140	3.786904	-2.075612
H	3.368128	4.526582	-0.590762
H	-1.011535	2.944802	0.407970
H	-0.818247	-0.799559	0.715259
H	-2.581119	2.570460	-1.265456
H	-3.886854	1.034434	-2.701569
H	-3.680186	-1.410212	-2.417266
H	-3.364304	-2.039157	1.557808
H	-0.495341	-4.553010	-0.404499
H	-3.002107	-3.268165	3.653279
H	-0.156726	-5.800375	1.700870
H	-1.401370	-5.154743	3.743536

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	C12	1.352830
O1	C13	1.420489
O2	C12	1.206878
O3	C21	1.374552
O3	C18	1.367612
N4	C15	1.150387
C5	C9	1.513517
C5	C8	1.511471
C5	C7	1.528933
C5	C6	1.493767
C6	C10	1.513069
C6	C11	1.510689
C6	C7	1.530731
C7	H27	1.084162
C7	C12	1.464677
C8	H28	1.091715
C8	H29	1.091365
C8	H30	1.084903
C9	H32	1.088021
C9	H31	1.092015
C9	H33	1.091464
C10	H35	1.088008
C10	H34	1.091402
C10	H36	1.091946
C11	H38	1.085063
C11	H37	1.091695
C11	H39	1.091318
C13	C14	1.510838
C13	C15	1.464240
C13	H40	1.094725
C14	C16	1.389808
C14	C17	1.386921
C16	H41	1.083883
C16	C18	1.387022
C17	H42	1.082348
C17	C19	1.387813
C18	C20	1.389532
C19	C20	1.384864
C19	H43	1.081547
C20	H44	1.082429
C21	C22	1.389434
C21	C23	1.386649
C22	C24	1.387237
C22	H45	1.082758
C23	H46	1.082533
C23	C25	1.387861
C24	C26	1.388743
C24	H47	1.082007
C25	C26	1.387979
C25	H48	1.081986
C26	H49	1.081654

Solvation input


CPCM Dielectric	-0.03305553Eh
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	-1132.68441919	Eh
Nuclear Repulsion	2243.77529518	Eh
Electronic Energy	-3376.45971437	Eh
One Electron Energy	-5996.85412991	Eh
Two Electron Energy	2620.39441554	Eh
Potential Energy	-2260.33750941	Eh
Kinetic Energy	1127.65309022	Eh
Virial Ratio	2.00446177
Dispersion correction	-0.023905561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.53165	-28.23237	1.29928
y	6.45482	-6.64658	-0.19176
z	-9.56683	8.68521	-0.88161
μ [Debye]			4.02065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68441919	Eh
Final Single Point Energy	-1132.70832475
CPCM Dielectric	-0.03305553	Eh
Nuclear Repulsion	2243.77529518	Eh
Dispersion correction	-0.023905561	Eh

Report data

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