Fenpropathrin_CONF170_water

Title:	Fenpropathrin_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412845
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF170_water
O	0.485053	1.606368	0.792250
O	0.707793	2.516943	-1.233344
O	-2.243507	-2.490541	-0.799575
N	-1.692647	1.743328	3.259585
C	3.436137	0.935332	-1.315450
C	3.812629	2.210030	-0.632359
C	2.580177	1.440563	-0.154478
C	2.911769	0.942407	-2.732677
C	4.210036	-0.334758	-1.035591
C	4.968827	2.236709	0.342900
C	3.674404	3.539362	-1.337142
C	1.206392	1.925124	-0.307155
C	-0.886449	1.967902	0.782860
C	-1.727496	1.069222	-0.094266
C	-1.318700	1.845866	2.176743
C	-1.568415	-0.309086	-0.007090
C	-2.656196	1.625699	-0.959880
C	-2.364053	-1.129180	-0.793671
C	-3.441286	0.790577	-1.743099
C	-3.303733	-0.584450	-1.661988
C	-1.832610	-3.150552	0.335653
C	-0.839803	-4.107745	0.194657
C	-2.430342	-2.916783	1.567783
C	-0.443026	-4.844151	1.302968
C	-2.015151	-3.651306	2.668889
C	-1.022992	-4.615725	2.542744
H	2.731425	0.901792	0.773887
H	2.232745	0.102848	-2.891048
H	2.389335	1.847344	-3.025417
H	3.749110	0.814969	-3.421653
H	4.490401	-0.450791	0.009281
H	3.609475	-1.204692	-1.307418
H	5.123060	-0.366861	-1.633336
H	4.861802	3.078368	1.029615
H	5.047875	1.335273	0.947049
H	5.913499	2.366358	-0.189011
H	4.604140	3.763357	-1.863926
H	2.870391	3.591818	-2.064390
H	3.513843	4.337743	-0.610521
H	-1.022736	3.013946	0.489942
H	-0.832853	-0.733026	0.666222
H	-2.766729	2.700580	-1.022291
H	-4.169306	1.214188	-2.421624
H	-3.917364	-1.237337	-2.269258
H	-0.387542	-4.279771	-0.773781
H	-3.212145	-2.174724	1.671769
H	0.329030	-5.594322	1.193272
H	-2.477007	-3.470837	3.630642
H	-0.707123	-5.186995	3.405294

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	1.353007
O1	C13	1.418384
O2	C12	1.206929
O3	C21	1.375934
O3	C18	1.366700
N4	C15	1.150173
C5	C9	1.513397
C5	C8	1.511140
C5	C7	1.528326
C5	C6	1.494394
C6	C10	1.512824
C6	C11	1.510943
C6	C7	1.529506
C7	H27	1.083980
C7	C12	1.464717
C8	H28	1.091336
C8	H30	1.091819
C8	H29	1.085147
C9	H31	1.088038
C9	H32	1.091489
C9	H33	1.091761
C10	H34	1.091523
C10	H36	1.091853
C10	H35	1.088040
C11	H38	1.085393
C11	H37	1.091826
C11	H39	1.091407
C13	C14	1.511402
C13	C15	1.464460
C13	H40	1.094798
C14	C16	1.390194
C14	C17	1.386159
C16	H41	1.083571
C16	C18	1.387193
C17	H42	1.082350
C17	C19	1.388246
C18	C20	1.390577
C19	C20	1.384268
C19	H43	1.081599
C20	H44	1.082396
C21	C23	1.389272
C21	C22	1.386277
C22	H45	1.082592
C22	C24	1.388553
C23	C25	1.387207
C23	H46	1.082904
C24	C26	1.387654
C24	H47	1.082063
C25	C26	1.389387
C25	H48	1.082058
C26	H49	1.081719

Solvation input


CPCM Dielectric	-0.03346604Eh
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	-1132.68449111	Eh
Nuclear Repulsion	2255.15471907	Eh
Electronic Energy	-3387.83921018	Eh
One Electron Energy	-6019.57301397	Eh
Two Electron Energy	2631.73380379	Eh
Potential Energy	-2260.33414284	Eh
Kinetic Energy	1127.64965173	Eh
Virial Ratio	2.00446490
Dispersion correction	-0.024015102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.77849	-28.41681	1.36168
y	4.53454	-4.85720	-0.32266
z	-9.43340	8.60149	-0.83191
μ [Debye]			4.13803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68449111	Eh
Final Single Point Energy	-1132.70850621
CPCM Dielectric	-0.03346604	Eh
Nuclear Repulsion	2255.15471907	Eh
Dispersion correction	-0.024015102	Eh

Report data

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