Fenpropathrin_CONF464_water

Title:	Fenpropathrin_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459588
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_CONF464_water
O	0.986918	1.734722	0.047983
O	1.509269	2.819375	-1.830712
O	-1.967206	-3.214772	-0.470230
N	-1.988326	3.189107	-0.628581
C	4.412171	2.578396	-0.425513
C	3.953182	3.997510	-0.316002
C	2.993289	2.881654	0.069706
C	4.621261	1.933751	-1.775641
C	5.356600	2.003099	0.606243
C	4.433046	4.856589	0.834950
C	3.743165	4.838547	-1.555026
C	1.799903	2.517980	-0.698825
C	-0.205752	1.271755	-0.561774
C	-0.739602	0.110781	0.238335
C	-1.192243	2.358814	-0.600317
C	-1.138741	-1.029105	-0.440736
C	-0.848767	0.182860	1.622729
C	-1.639195	-2.113365	0.267987
C	-1.336561	-0.912570	2.316573
C	-1.729510	-2.066902	1.652530
C	-2.946322	-4.074997	-0.032217
C	-4.187839	-3.613747	0.386468
C	-2.670839	-5.432358	-0.086823
C	-5.155456	-4.532882	0.764737
C	-3.652991	-6.341020	0.283256
C	-4.894111	-5.896432	0.716088
H	2.864389	2.734979	1.136466
H	5.638698	2.128053	-2.120340
H	4.507036	0.851243	-1.695026
H	3.944626	2.274488	-2.554047
H	6.390210	2.249111	0.354507
H	5.165525	2.362521	1.615038
H	5.275190	0.914738	0.627672
H	5.436778	5.237707	0.636615
H	3.773446	5.717685	0.956370
H	4.456556	4.332042	1.788074
H	2.942023	5.562688	-1.398721
H	4.655551	5.405541	-1.750858
H	3.513315	4.281418	-2.456891
H	-0.030676	0.956564	-1.594682
H	-1.059536	-1.082321	-1.519858
H	-0.555284	1.075531	2.159570
H	-1.410698	-0.874857	3.395151
H	-2.096454	-2.913032	2.218509
H	-4.403402	-2.552864	0.415922
H	-1.699609	-5.774093	-0.421190
H	-6.123155	-4.176931	1.092964
H	-3.439965	-7.400961	0.237716
H	-5.655191	-6.606774	1.009456

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	1.417252
O1	C12	1.353573
O2	C12	1.206845
O3	C21	1.374958
O3	C18	1.365889
N4	C15	1.150623
C5	C9	1.512426
C5	C8	1.510673
C5	C6	1.495509
C5	C7	1.533112
C6	C10	1.514258
C6	C7	1.521611
C6	C11	1.512161
C7	H27	1.084484
C7	C12	1.465288
C8	H29	1.091499
C8	H28	1.091672
C8	H30	1.086210
C9	H33	1.091612
C9	H31	1.091899
C9	H32	1.087824
C10	H34	1.091818
C10	H36	1.088185
C10	H35	1.091467
C11	H39	1.084705
C11	H38	1.091916
C11	H37	1.091164
C13	H40	1.094027
C13	C14	1.507657
C13	C15	1.468451
C14	C16	1.385565
C14	C17	1.390561
C16	C18	1.388655
C16	H41	1.083333
C17	C19	1.385399
C17	H42	1.082216
C18	C20	1.388263
C19	H43	1.081781
C19	C20	1.388468
C20	H44	1.082089
C21	C22	1.389033
C21	C23	1.386110
C22	H45	1.082962
C22	C24	1.387148
C23	H46	1.082530
C23	C25	1.388253
C24	C26	1.389222
C24	H47	1.082070
C25	H48	1.082095
C25	C26	1.387581
C26	H49	1.081616

Solvation input


CPCM Dielectric	-0.03470673Eh
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	-1132.68459202	Eh
Nuclear Repulsion	2142.52108619	Eh
Electronic Energy	-3275.20567820	Eh
One Electron Energy	-5793.97210955	Eh
Two Electron Energy	2518.76643134	Eh
Potential Energy	-2260.33882435	Eh
Kinetic Energy	1127.65423233	Eh
Virial Ratio	2.00446091
Dispersion correction	-0.022586831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06252	-28.57735	1.48517
y	13.64107	-15.43632	-1.79525
z	2.17817	-0.62954	1.54863
μ [Debye]			7.11110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68459202	Eh
Final Single Point Energy	-1132.70717885
CPCM Dielectric	-0.03470673	Eh
Nuclear Repulsion	2142.52108619	Eh
Dispersion correction	-0.022586831	Eh

Report data

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