Fenpropathrin_CONF173_water

Title:	Fenpropathrin_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419661
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_CONF173_water
O	0.190945	2.622252	0.599907
O	0.679202	2.129901	-1.521934
O	-1.639707	-2.025943	1.235992
N	-2.360570	3.809084	2.303052
C	3.225289	0.822403	-0.118803
C	3.687157	2.158664	-0.606335
C	2.388105	2.070827	0.182470
C	2.720430	-0.223516	-1.085527
C	3.883911	0.177040	1.080498
C	4.817209	2.870500	0.107172
C	3.695551	2.489875	-2.081232
C	1.051138	2.265578	-0.382183
C	-1.177731	2.710897	0.246529
C	-1.803556	1.363066	-0.034521
C	-1.826619	3.323634	1.407594
C	-1.425633	0.253369	0.710767
C	-2.759810	1.250250	-1.031622
C	-2.013664	-0.972623	0.445044
C	-3.350001	0.017678	-1.274874
C	-2.982878	-1.100282	-0.543635
C	-1.426315	-3.258119	0.665668
C	-1.865006	-4.366737	1.374665
C	-0.747900	-3.404359	-0.537860
C	-1.619520	-5.636977	0.872846
C	-0.520507	-4.680713	-1.032792
C	-0.953079	-5.800027	-0.333639
H	2.461547	2.408701	1.210127
H	2.012812	-0.888578	-0.586054
H	2.229393	0.167977	-1.971025
H	3.558531	-0.836194	-1.423344
H	3.214077	-0.563649	1.521087
H	4.797138	-0.341997	0.782497
H	4.143209	0.884443	1.865197
H	4.780594	2.768321	1.189846
H	5.783315	2.492327	-0.232483
H	4.785618	3.938397	-0.116614
H	3.535391	3.558894	-2.231192
H	4.677933	2.249989	-2.492812
H	2.959076	1.960253	-2.676533
H	-1.331947	3.380857	-0.605946
H	-0.678864	0.326690	1.492237
H	-3.043015	2.116951	-1.614962
H	-4.102454	-0.075701	-2.046149
H	-3.450535	-2.056296	-0.741494
H	-2.388526	-4.235446	2.312949
H	-0.393834	-2.539376	-1.085076
H	-1.959845	-6.501285	1.427807
H	0.005907	-4.797232	-1.970864
H	-0.769821	-6.791334	-0.725747

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	1.353384
O1	C13	1.416336
O2	C12	1.206556
O3	C18	1.369279
O3	C21	1.374432
N4	C15	1.150048
C5	C9	1.512812
C5	C7	1.533038
C5	C8	1.511087
C5	C6	1.495528
C6	C11	1.511652
C6	C10	1.514206
C6	C7	1.522322
C7	H27	1.084265
C7	C12	1.464323
C8	H30	1.091745
C8	H28	1.092018
C8	H29	1.085583
C9	H33	1.087845
C9	H32	1.091873
C9	H31	1.091520
C10	H35	1.091669
C10	H34	1.088101
C10	H36	1.091550
C11	H38	1.091796
C11	H37	1.091302
C11	H39	1.085025
C13	C14	1.512380
C13	C15	1.464436
C13	H40	1.095145
C14	C16	1.389139
C14	C17	1.386131
C16	C18	1.385441
C16	H41	1.083391
C17	H42	1.082433
C17	C19	1.388067
C18	C20	1.390381
C19	H43	1.081559
C19	C20	1.385397
C20	H44	1.082504
C21	C22	1.387141
C21	C23	1.389285
C22	C24	1.387658
C22	H45	1.082445
C23	H46	1.083053
C23	C25	1.387712
C24	H47	1.082050
C24	C26	1.387925
C25	C26	1.388811
C25	H48	1.081974
C26	H49	1.081675

Solvation input


CPCM Dielectric	-0.03410338Eh
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	-1132.68376439	Eh
Nuclear Repulsion	2257.74941736	Eh
Electronic Energy	-3390.43318176	Eh
One Electron Energy	-6024.47800725	Eh
Two Electron Energy	2634.04482550	Eh
Potential Energy	-2260.33984132	Eh
Kinetic Energy	1127.65607693	Eh
Virial Ratio	2.00445853
Dispersion correction	-0.024828993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.04006	-27.69563	1.34443
y	-3.19325	1.88391	-1.30934
z	-8.46146	7.18096	-1.28050
μ [Debye]			5.77472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68376439	Eh
Final Single Point Energy	-1132.70859339
CPCM Dielectric	-0.03410338	Eh
Nuclear Repulsion	2257.74941736	Eh
Dispersion correction	-0.024828993	Eh

Report data

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