Fenpropathrin_CONF78_water

Title:	Fenpropathrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459672
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_CONF78_water
O	0.702286	1.437487	0.651153
O	0.747120	2.766175	-1.142152
O	-2.185956	-2.738236	-0.723229
N	-1.285160	1.232683	3.281177
C	3.581308	1.575718	-1.684340
C	3.876226	2.641925	-0.680640
C	2.747309	1.644095	-0.406183
C	2.982209	1.913833	-3.030224
C	4.493275	0.372661	-1.792061
C	5.086570	2.517011	0.218712
C	3.566259	4.092096	-0.968282
C	1.334491	2.029060	-0.388329
C	-0.690887	1.695442	0.778420
C	-1.513811	0.814870	-0.130385
C	-1.006264	1.428186	2.182741
C	-1.454520	-0.565306	0.024358
C	-2.300037	1.382788	-1.122483
C	-2.214084	-1.372780	-0.808468
C	-3.039060	0.559484	-1.960542
C	-3.005634	-0.816507	-1.805441
C	-2.117713	-3.344939	0.508714
C	-1.314486	-4.470671	0.614716
C	-2.863055	-2.897261	1.592934
C	-1.258012	-5.155684	1.820659
C	-2.785863	-3.584692	2.795449
C	-1.985873	-4.713427	2.916757
H	2.991940	0.890675	0.333933
H	3.787837	2.016828	-3.759701
H	2.337036	1.103888	-3.375009
H	2.403574	2.830939	-3.058952
H	3.979916	-0.441710	-2.306403
H	5.382831	0.619966	-2.374923
H	4.821566	-0.011562	-0.828477
H	4.960385	3.137504	1.107639
H	5.271929	1.500097	0.558044
H	5.982485	2.864361	-0.299986
H	4.439771	4.563733	-1.422396
H	2.726446	4.258273	-1.635339
H	3.357886	4.623985	-0.038269
H	-0.920347	2.749139	0.592429
H	-0.828565	-1.004940	0.792578
H	-2.339916	2.457835	-1.238747
H	-3.654107	0.993160	-2.737363
H	-3.590050	-1.458873	-2.451593
H	-0.743288	-4.809793	-0.240131
H	-3.499906	-2.025724	1.508667
H	-0.633319	-6.035405	1.902111
H	-3.363456	-3.234943	3.641036
H	-1.933622	-5.245271	3.857180

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	1.422557
O1	C12	1.352836
O2	C12	1.206894
O3	C18	1.368403
O3	C21	1.374929
N4	C15	1.150029
C5	C8	1.511504
C5	C9	1.513484
C5	C7	1.527716
C5	C6	1.493716
C6	C10	1.513066
C6	C11	1.510567
C6	C7	1.531485
C7	H27	1.084093
C7	C12	1.464436
C8	H28	1.091687
C8	H29	1.091392
C8	H30	1.084771
C9	H33	1.088070
C9	H31	1.091460
C9	H32	1.091878
C10	H34	1.091387
C10	H36	1.091954
C10	H35	1.087942
C11	H38	1.085295
C11	H37	1.091643
C11	H39	1.091444
C13	C14	1.509483
C13	C15	1.463901
C13	H40	1.094313
C14	C16	1.390089
C14	C17	1.387422
C16	C18	1.386561
C16	H41	1.084094
C17	H42	1.082051
C17	C19	1.387922
C18	C20	1.389225
C19	C20	1.385108
C19	H43	1.081577
C20	H44	1.082446
C21	C23	1.389778
C21	C22	1.386969
C22	H45	1.082605
C22	C24	1.388067
C23	C25	1.387286
C23	H46	1.082708
C24	C26	1.388094
C24	H47	1.082028
C25	C26	1.388792
C25	H48	1.082107
C26	H49	1.081658

Solvation input


CPCM Dielectric	-0.03223508Eh
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	-1132.68446170	Eh
Nuclear Repulsion	2229.24482577	Eh
Electronic Energy	-3361.92928747	Eh
One Electron Energy	-5967.79677011	Eh
Two Electron Energy	2605.86748264	Eh
Potential Energy	-2260.33941683	Eh
Kinetic Energy	1127.65495513	Eh
Virial Ratio	2.00446015
Dispersion correction	-0.023779153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.83183	-27.70324	1.12860
y	9.72873	-9.78874	-0.06001
z	-10.70641	9.65426	-1.05215
μ [Debye]			3.92487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6844617	Eh
Final Single Point Energy	-1132.70824086
CPCM Dielectric	-0.03223508	Eh
Nuclear Repulsion	2229.24482577	Eh
Dispersion correction	-0.023779153	Eh

Report data

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