Fenpropathrin_CONF683_water

Title:	Fenpropathrin_CONF683_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419535
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_CONF683_water
O	0.015385	1.385748	-0.734838
O	1.239013	3.181014	-0.233332
O	-3.011941	-2.395151	0.461185
N	-1.269089	3.032076	1.989969
C	3.746692	1.453518	-1.065420
C	3.341568	0.744173	0.189351
C	2.286345	1.092480	-0.867662
C	4.234674	2.883590	-1.011083
C	4.448499	0.690135	-2.168394
C	3.615195	-0.731694	0.372366
C	3.366107	1.475877	1.511494
C	1.192228	2.026620	-0.583227
C	-1.192016	2.067096	-0.442376
C	-2.298893	1.047837	-0.574455
C	-1.188783	2.610072	0.922496
C	-2.146928	-0.178342	0.061707
C	-3.426778	1.319790	-1.331523
C	-3.111677	-1.157423	-0.110590
C	-4.408743	0.343867	-1.455014
C	-4.252892	-0.897522	-0.861648
C	-1.768585	-2.918931	0.737920
C	-0.740321	-2.896380	-0.197328
C	-1.590759	-3.518367	1.974878
C	0.484534	-3.458355	0.130422
C	-0.366031	-4.097339	2.280987
C	0.677772	-4.060565	1.367516
H	1.952099	0.231884	-1.437083
H	3.776984	3.495964	-0.241318
H	5.311708	2.885678	-0.831201
H	4.066925	3.379083	-1.969005
H	4.329256	1.212930	-3.119095
H	5.518749	0.618995	-1.964685
H	4.067607	-0.320056	-2.306774
H	2.913692	-1.156141	1.093709
H	3.519794	-1.306217	-0.546752
H	4.622705	-0.889706	0.763038
H	3.078298	2.522112	1.458472
H	2.698045	0.990446	2.225069
H	4.373647	1.438379	1.930794
H	-1.353343	2.901104	-1.132377
H	-1.273117	-0.369502	0.671866
H	-3.537166	2.275660	-1.826715
H	-5.295554	0.544749	-2.040742
H	-5.007727	-1.664200	-0.981205
H	-0.883487	-2.440942	-1.168998
H	-2.402867	-3.534558	2.690672
H	1.290987	-3.427350	-0.590796
H	-0.228825	-4.568481	3.245309
H	1.634567	-4.500629	1.614516

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	1.416893
O1	C12	1.348578
O2	C12	1.207162
O3	C21	1.377266
O3	C18	1.367057
N4	C15	1.150667
C5	C7	1.517257
C5	C8	1.512014
C5	C6	1.497246
C5	C9	1.513882
C6	C7	1.533652
C6	C10	1.512134
C6	C11	1.511309
C7	C12	1.466497
C7	H27	1.084706
C8	H29	1.091954
C8	H30	1.091452
C8	H28	1.084906
C9	H33	1.088445
C9	H32	1.091784
C9	H31	1.091497
C10	H34	1.092061
C10	H36	1.092094
C10	H35	1.088097
C11	H39	1.091950
C11	H37	1.086395
C11	H38	1.091393
C13	C15	1.468914
C13	C14	1.510467
C13	H40	1.094393
C14	C16	1.389716
C14	C17	1.385365
C16	H41	1.082766
C16	C18	1.385289
C17	H42	1.082168
C17	C19	1.389939
C18	C20	1.390686
C19	H43	1.081603
C19	C20	1.384709
C20	H44	1.082527
C21	C23	1.386005
C21	C22	1.390153
C22	H45	1.082619
C22	C24	1.386905
C23	C25	1.388838
C23	H46	1.082655
C24	C26	1.389388
C24	H47	1.082351
C25	C26	1.387554
C25	H48	1.081997
C26	H49	1.081722

Solvation input


CPCM Dielectric	-0.03708589Eh
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	-1132.68263139	Eh
Nuclear Repulsion	2283.64289728	Eh
Electronic Energy	-3416.32552867	Eh
One Electron Energy	-6076.14770181	Eh
Two Electron Energy	2659.82217314	Eh
Potential Energy	-2260.33342251	Eh
Kinetic Energy	1127.65079112	Eh
Virial Ratio	2.00446223
Dispersion correction	-0.025240931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.19015	-30.38311	0.80705
y	-1.62299	-0.16677	-1.78976
z	-4.29630	2.29260	-2.00370
μ [Debye]			7.13035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68263139	Eh
Final Single Point Energy	-1132.70787232
CPCM Dielectric	-0.03708589	Eh
Nuclear Repulsion	2283.64289728	Eh
Dispersion correction	-0.025240931	Eh

Report data

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