Fenpropathrin_CONF721_water

Title:	Fenpropathrin_CONF721_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459660
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_CONF721_water
O	0.494782	1.935357	0.438325
O	0.298116	3.182123	-1.394528
O	-1.986986	-2.385561	-1.114394
N	-1.282263	1.441954	3.170731
C	3.505609	1.888740	0.079886
C	3.075857	0.877957	-0.935683
C	2.414447	2.260100	-0.918672
C	3.224059	1.691058	1.553094
C	4.813012	2.630082	-0.109636
C	3.946074	0.591633	-2.139772
C	2.307793	-0.359738	-0.529913
C	0.991013	2.509606	-0.664912
C	-0.903045	2.070039	0.662022
C	-1.714766	1.161205	-0.229401
C	-1.095807	1.714903	2.069319
C	-1.460425	-0.205769	-0.217048
C	-2.686042	1.695436	-1.062190
C	-2.203673	-1.038007	-1.040258
C	-3.415339	0.849464	-1.886536
C	-3.182675	-0.515423	-1.877570
C	-1.558716	-3.079317	-0.007009
C	-2.149685	-2.908240	1.238838
C	-0.549750	-4.012056	-0.194259
C	-1.710358	-3.678749	2.305613
C	-0.130200	-4.785810	0.879380
C	-0.702269	-4.618794	2.132711
H	2.752886	2.906135	-1.721604
H	4.102216	1.240692	2.020129
H	3.056152	2.651572	2.043343
H	2.378461	1.050733	1.781625
H	5.652339	2.014893	0.220798
H	5.000795	2.925494	-1.140026
H	4.817044	3.540601	0.492555
H	4.741526	-0.108516	-1.875755
H	3.352242	0.129404	-2.930528
H	4.410338	1.480561	-2.561505
H	3.011314	-1.179738	-0.371442
H	1.722819	-0.261316	0.379031
H	1.629457	-0.665930	-1.328569
H	-1.227711	3.108219	0.542578
H	-0.691194	-0.613413	0.428489
H	-2.872310	2.761487	-1.068374
H	-4.174402	1.256076	-2.540959
H	-3.753249	-1.176446	-2.517262
H	-2.944532	-2.187032	1.381884
H	-0.103922	-4.137819	-1.172776
H	-2.166616	-3.544823	3.277637
H	0.652967	-5.517710	0.731743
H	-0.368631	-5.219042	2.968482

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	1.339081
O1	C13	1.422006
O2	C12	1.210258
O3	C21	1.375141
O3	C18	1.366876
N4	C15	1.149946
C5	C8	1.512842
C5	C9	1.514863
C5	C7	1.525012
C5	C6	1.495911
C6	C11	1.512105
C6	C10	1.512974
C6	C7	1.532342
C7	H27	1.084713
C7	C12	1.467246
C8	H29	1.091386
C8	H30	1.085025
C8	H28	1.091838
C9	H33	1.091648
C9	H31	1.091840
C9	H32	1.088225
C10	H36	1.087931
C10	H34	1.092089
C10	H35	1.091598
C11	H38	1.085385
C11	H37	1.091996
C11	H39	1.091671
C13	C14	1.509803
C13	H40	1.094300
C13	C15	1.464160
C14	C16	1.390489
C14	C17	1.386477
C16	H41	1.083793
C16	C18	1.386619
C17	H42	1.082219
C17	C19	1.388196
C18	C20	1.390191
C19	C20	1.384604
C19	H43	1.081563
C20	H44	1.082456
C21	C22	1.389477
C21	C23	1.386751
C22	C24	1.387336
C22	H45	1.082767
C23	H46	1.082624
C23	C25	1.388315
C24	C26	1.389181
C24	H47	1.082099
C25	C26	1.387803
C25	H48	1.082047
C26	H49	1.081723

Solvation input


CPCM Dielectric	-0.03441019Eh
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	-1132.68121137	Eh
Nuclear Repulsion	2305.60826969	Eh
Electronic Energy	-3438.28948106	Eh
One Electron Energy	-6120.07259633	Eh
Two Electron Energy	2681.78311527	Eh
Potential Energy	-2260.33890931	Eh
Kinetic Energy	1127.65769794	Eh
Virial Ratio	2.00445482
Dispersion correction	-0.026542520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.04196	-25.96611	1.07585
y	0.40224	-0.88834	-0.48610
z	-2.64129	1.97226	-0.66903
μ [Debye]			3.44913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68121137	Eh
Final Single Point Energy	-1132.70775389
CPCM Dielectric	-0.03441019	Eh
Nuclear Repulsion	2305.60826969	Eh
Dispersion correction	-0.026542520	Eh

Report data

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