Fenpropathrin_CONF263_water

Title:	Fenpropathrin_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412813
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_CONF263_water
O	0.380482	1.617579	0.713303
O	0.754624	2.780027	-1.157205
O	-2.800677	-2.468385	-0.387558
N	-1.864227	1.918987	3.117984
C	3.341896	0.991377	-1.351697
C	3.792363	2.197598	-0.594395
C	2.517221	1.478818	-0.156112
C	2.809788	1.111124	-2.761013
C	4.043636	-0.334863	-1.155454
C	4.952922	2.088415	0.370987
C	3.739468	3.575731	-1.212916
C	1.173161	2.044337	-0.296860
C	-0.992094	1.991699	0.656001
C	-1.777880	1.053291	-0.227145
C	-1.465740	1.942405	2.039507
C	-1.914837	-0.279607	0.149636
C	-2.310107	1.512717	-1.421601
C	-2.587020	-1.154501	-0.690056
C	-2.989578	0.625822	-2.246840
C	-3.124240	-0.704645	-1.892538
C	-2.004383	-3.102498	0.540293
C	-0.628386	-3.181437	0.369207
C	-2.627451	-3.713400	1.616610
C	0.127257	-3.881126	1.298293
C	-1.860240	-4.422024	2.531939
C	-0.483436	-4.503357	2.380164
H	2.629842	0.872626	0.735533
H	3.634479	0.982094	-3.464901
H	2.086220	0.319031	-2.962051
H	2.333055	2.057774	-2.994058
H	3.391861	-1.152402	-1.469106
H	4.946250	-0.381878	-1.768230
H	4.330230	-0.528124	-0.123804
H	4.919302	2.906548	1.092805
H	4.960977	1.159006	0.936470
H	5.901501	2.162901	-0.164550
H	2.979583	3.709169	-1.976223
H	3.571060	4.330968	-0.443280
H	4.703674	3.795679	-1.675690
H	-1.111220	3.023553	0.313034
H	-1.507699	-0.622726	1.093470
H	-2.199328	2.550525	-1.706281
H	-3.410163	0.972729	-3.180932
H	-3.649344	-1.396561	-2.538551
H	-0.150244	-2.706980	-0.478764
H	-3.701338	-3.642292	1.733316
H	1.199730	-3.944687	1.169787
H	-2.344334	-4.904294	3.370863
H	0.111542	-5.050789	3.098899

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	1.353104
O1	C13	1.423803
O2	C12	1.206900
O3	C21	1.377349
O3	C18	1.365081
N4	C15	1.149980
C5	C9	1.513229
C5	C8	1.511175
C5	C7	1.532028
C5	C6	1.493786
C6	C10	1.513532
C6	C11	1.511495
C6	C7	1.527980
C7	H27	1.084059
C7	C12	1.464964
C8	H29	1.091503
C8	H28	1.091889
C8	H30	1.085233
C9	H33	1.088020
C9	H31	1.091585
C9	H32	1.091978
C10	H34	1.091555
C10	H36	1.091856
C10	H35	1.087951
C11	H37	1.085296
C11	H39	1.091893
C11	H38	1.091368
C13	C15	1.463168
C13	H40	1.093865
C13	C14	1.509310
C14	C16	1.391883
C14	C17	1.386024
C16	H41	1.083658
C16	C18	1.386489
C17	H42	1.081832
C17	C19	1.388986
C18	C20	1.391739
C19	C20	1.383404
C19	H43	1.081556
C20	H44	1.082504
C21	C23	1.385595
C21	C22	1.388837
C22	C24	1.386997
C22	H45	1.082952
C23	C25	1.388736
C23	H46	1.082548
C24	H47	1.082013
C24	C26	1.389447
C25	C26	1.387530
C25	H48	1.082000
C26	H49	1.081786

Solvation input


CPCM Dielectric	-0.03233201Eh
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	-1132.68446664	Eh
Nuclear Repulsion	2260.24434473	Eh
Electronic Energy	-3392.92881136	Eh
One Electron Energy	-6029.52558886	Eh
Two Electron Energy	2636.59677750	Eh
Potential Energy	-2260.33339835	Eh
Kinetic Energy	1127.64893171	Eh
Virial Ratio	2.00446552
Dispersion correction	-0.024161941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.39169	-29.70128	1.69041
y	3.88382	-4.58273	-0.69891
z	-10.33390	9.18085	-1.15305
μ [Debye]			5.49610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68446664	Eh
Final Single Point Energy	-1132.70862858
CPCM Dielectric	-0.03233201	Eh
Nuclear Repulsion	2260.24434473	Eh
Dispersion correction	-0.024161941	Eh

Report data

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