Fenpropathrin_CONF1_octanol

Title:	Fenpropathrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412887
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_CONF1_octanol
O	0.092847	1.938844	0.767212
O	0.706891	2.070201	-1.374097
O	-2.384603	-2.294294	-0.624641
N	-2.248842	3.323051	2.623725
C	2.920789	0.025760	-0.297639
C	3.594645	1.357062	-0.399396
C	2.246826	1.265222	0.301351
C	2.333210	-0.638381	-1.520483
C	3.402176	-1.001401	0.702529
C	4.767606	1.675853	0.503766
C	3.746249	2.050753	-1.734546
C	0.990884	1.797108	-0.236667
C	-1.192705	2.402949	0.416842
C	-2.099279	1.332258	-0.161373
C	-1.767960	2.913328	1.664561
C	-1.762761	-0.012913	-0.082926
C	-3.290546	1.735861	-0.747234
C	-2.637183	-0.958152	-0.608372
C	-4.157943	0.778795	-1.252143
C	-3.839788	-0.566135	-1.186089
C	-1.320424	-2.825480	0.060255
C	-0.315012	-3.436663	-0.672464
C	-1.287478	-2.814121	1.448171
C	0.734966	-4.053100	-0.004880
C	-0.226201	-3.421753	2.102952
C	0.785468	-4.043277	1.381879
H	2.291989	1.308910	1.383992
H	1.509478	-1.295014	-1.234119
H	1.955040	0.044699	-2.275160
H	3.092413	-1.261957	-1.997947
H	2.603963	-1.712289	0.926334
H	4.241277	-1.569628	0.294484
H	3.722507	-0.569705	1.648696
H	4.920822	2.755849	0.552490
H	4.639090	1.325302	1.526245
H	5.685581	1.231990	0.112361
H	4.716640	1.789529	-2.162478
H	2.991033	1.798994	-2.471729
H	3.731077	3.134857	-1.606554
H	-1.134506	3.246508	-0.280536
H	-0.834583	-0.322843	0.378682
H	-3.543050	2.787423	-0.807894
H	-5.091237	1.083721	-1.706824
H	-4.512595	-1.313581	-1.587275
H	-0.359479	-3.438765	-1.754446
H	-2.082154	-2.341699	2.012442
H	1.518292	-4.535637	-0.575019
H	-0.195311	-3.413685	3.184742
H	1.607578	-4.519729	1.899609

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	1.410956
O1	C12	1.354375
O2	C12	1.203735
O3	C21	1.372486
O3	C18	1.359903
N4	C15	1.148528
C5	C8	1.510523
C5	C9	1.512326
C5	C6	1.495594
C5	C7	1.532737
C6	C11	1.512222
C6	C7	1.521873
C6	C10	1.514321
C7	C12	1.466205
C7	H27	1.084463
C8	H30	1.092341
C8	H28	1.091653
C8	H29	1.085886
C9	H32	1.092462
C9	H31	1.092060
C9	H33	1.088212
C10	H36	1.092195
C10	H35	1.088515
C10	H34	1.091898
C11	H39	1.091739
C11	H37	1.092256
C11	H38	1.084976
C13	H40	1.096045
C13	C15	1.465677
C13	C14	1.517428
C14	C16	1.388842
C14	C17	1.387532
C16	C18	1.390749
C16	H41	1.081967
C17	H42	1.083153
C17	C19	1.386826
C18	C20	1.390573
C19	H43	1.082013
C19	C20	1.383627
C20	H44	1.082726
C21	C23	1.388353
C21	C22	1.386101
C22	C24	1.388566
C22	H45	1.082897
C23	H46	1.083095
C23	C25	1.387178
C24	H47	1.082359
C24	C26	1.387713
C25	H48	1.082261
C25	C26	1.389141
C26	H49	1.082089

Solvation input


CPCM Dielectric	-0.02810136Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69515235	Eh
Nuclear Repulsion	2329.00271605	Eh
Electronic Energy	-3461.69786840	Eh
One Electron Energy	-6166.70228995	Eh
Two Electron Energy	2705.00442155	Eh
Potential Energy	-2260.35923371	Eh
Kinetic Energy	1127.66408136	Eh
Virial Ratio	2.00446150
Dispersion correction	-0.027465006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83919	-28.23201	1.60718
y	-4.81833	3.65667	-1.16166
z	-4.79559	4.26203	-0.53356
μ [Debye]			5.21977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69515235	Eh
Final Single Point Energy	-1132.72261735
CPCM Dielectric	-0.02810136	Eh
Nuclear Repulsion	2329.00271605	Eh
Dispersion correction	-0.027465006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License