Fenpropathrin_CONF100_octanol

Title:	Fenpropathrin_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459478
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_CONF100_octanol
O	0.715149	1.384722	0.533813
O	0.776900	2.675318	-1.286596
O	-2.315167	-2.728537	-0.651028
N	-1.177270	1.313606	3.230797
C	3.667102	1.609975	-1.759138
C	3.907720	2.486568	-0.569961
C	2.745120	1.489377	-0.554854
C	3.194165	2.194656	-3.071419
C	4.563511	0.413631	-2.003490
C	5.044140	2.187772	0.382156
C	3.626747	3.969756	-0.635131
C	1.345683	1.932430	-0.527698
C	-0.662485	1.694616	0.697089
C	-1.542675	0.815995	-0.158486
C	-0.937288	1.477657	2.119862
C	-1.508758	-0.561883	0.024558
C	-2.354803	1.381188	-1.130510
C	-2.316336	-1.369825	-0.761655
C	-3.145574	0.557734	-1.920206
C	-3.135926	-0.814755	-1.737523
C	-2.170292	-3.313596	0.580436
C	-2.908760	-2.892552	1.680059
C	-1.299575	-4.388216	0.679048
C	-2.760914	-3.557610	2.888071
C	-1.170601	-5.051486	1.891637
C	-1.894121	-4.636866	3.000894
H	2.921011	0.621064	0.070905
H	2.638084	3.122488	-2.987783
H	4.063036	2.393890	-3.702607
H	2.564901	1.480732	-3.606059
H	4.814244	-0.134930	-1.097411
H	4.072658	-0.290197	-2.678784
H	5.498563	0.721888	-2.476283
H	5.206307	1.124221	0.546149
H	5.978405	2.612718	0.008164
H	4.847609	2.638034	1.357235
H	2.793772	4.247609	-1.274611
H	3.412362	4.356728	0.363208
H	4.509706	4.496179	-1.004039
H	-0.861418	2.749731	0.485074
H	-0.861921	-0.999397	0.776707
H	-2.373450	2.454256	-1.270703
H	-3.782658	0.989627	-2.680610
H	-3.759817	-1.457433	-2.345855
H	-3.597213	-2.060145	1.600349
H	-0.732532	-4.705342	-0.187271
H	-3.335351	-3.230400	3.745149
H	-0.492707	-5.891849	1.967829
H	-1.786504	-5.151822	3.946401

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	1.421467
O1	C12	1.350690
O2	C12	1.204709
O3	C18	1.363209
O3	C21	1.371053
N4	C15	1.148338
C5	C7	1.521478
C5	C9	1.514759
C5	C8	1.512482
C5	C6	1.496815
C6	C10	1.512368
C6	C11	1.510973
C6	C7	1.531750
C7	C12	1.468148
C7	H27	1.084656
C8	H29	1.092259
C8	H28	1.084939
C8	H30	1.091559
C9	H33	1.092189
C9	H31	1.088469
C9	H32	1.091940
C10	H36	1.091851
C10	H35	1.092383
C10	H34	1.088270
C11	H39	1.092168
C11	H38	1.091966
C11	H37	1.086271
C13	C14	1.509542
C13	C15	1.465220
C13	H40	1.094437
C14	C16	1.390397
C14	C17	1.387020
C16	C18	1.386753
C16	H41	1.084225
C17	H42	1.082348
C17	C19	1.388170
C18	C20	1.390018
C19	C20	1.384627
C19	H43	1.081953
C20	H44	1.082748
C21	C22	1.389886
C21	C23	1.386608
C22	C24	1.386886
C22	H45	1.083154
C23	H46	1.082874
C23	C25	1.388140
C24	C26	1.388831
C24	H47	1.082417
C25	C26	1.387747
C25	H48	1.082384
C26	H49	1.082010

Solvation input


CPCM Dielectric	-0.02766735Eh
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	-1132.69634610	Eh
Nuclear Repulsion	2226.90305193	Eh
Electronic Energy	-3359.59939802	Eh
One Electron Energy	-5963.00579070	Eh
Two Electron Energy	2603.40639268	Eh
Potential Energy	-2260.36472161	Eh
Kinetic Energy	1127.66837551	Eh
Virial Ratio	2.00445873
Dispersion correction	-0.023747281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.39932	-28.37468	1.02464
y	9.65696	-9.76915	-0.11219
z	-9.90240	8.93485	-0.96756
μ [Debye]			3.59342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6963461	Eh
Final Single Point Energy	-1132.72009338
CPCM Dielectric	-0.02766735	Eh
Nuclear Repulsion	2226.90305193	Eh
Dispersion correction	-0.023747281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License