Fenpropathrin_CONF439_gas

Title:	Fenpropathrin_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419786
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_CONF439_gas
O	0.581036	2.341965	0.218317
O	1.639153	1.727758	-1.656383
O	-1.811127	-2.900078	-0.710520
N	-2.533507	3.454195	0.387196
C	4.275524	2.348394	-0.085972
C	3.857780	3.708053	-0.551932
C	2.838461	2.802455	0.135804
C	4.607739	1.258891	-1.080668
C	5.113257	2.202326	1.167419
C	4.269437	4.940259	0.225207
C	3.737952	4.012860	-2.027830
C	1.679687	2.225400	-0.564946
C	-0.630116	1.782746	-0.258998
C	-0.884014	0.430082	0.361931
C	-1.689089	2.726838	0.109597
C	-1.231715	-0.641960	-0.443312
C	-0.795557	0.274390	1.740383
C	-1.499576	-1.878318	0.131670
C	-1.051705	-0.964611	2.300238
C	-1.403986	-2.045857	1.506613
C	-2.711940	-3.845388	-0.301210
C	-3.942362	-3.487797	0.236577
C	-2.380814	-5.179037	-0.481361
C	-4.837366	-4.480063	0.602085
C	-3.290162	-6.162276	-0.119108
C	-4.516788	-5.819261	0.428194
H	2.605948	3.089458	1.155266
H	5.671727	1.305103	-1.321146
H	4.415144	0.277835	-0.643447
H	4.053461	1.309440	-2.011080
H	5.030064	1.186218	1.556249
H	6.167106	2.384789	0.948298
H	4.820101	2.876862	1.969404
H	5.266250	5.267984	-0.076577
H	3.578914	5.760602	0.023427
H	4.283814	4.791216	1.302870
H	3.042089	4.838990	-2.184856
H	4.708811	4.327162	-2.415812
H	3.391475	3.181148	-2.632399
H	-0.615436	1.696265	-1.349805
H	-1.297132	-0.531176	-1.518771
H	-0.533230	1.112639	2.372138
H	-0.979589	-1.096487	3.371434
H	-1.602755	-3.009131	1.957741
H	-4.200535	-2.444492	0.366955
H	-1.419955	-5.439056	-0.905565
H	-5.795574	-4.201443	1.020304
H	-3.031813	-7.203276	-0.261071
H	-5.220601	-6.588834	0.714435

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	1.354298
O1	C13	1.416843
O2	C12	1.200219
O3	C21	1.368433
O3	C18	1.360273
N4	C15	1.148543
C5	C7	1.523321
C5	C9	1.514636
C5	C8	1.512218
C5	C6	1.496764
C6	C7	1.527121
C6	C11	1.511801
C6	C10	1.513849
C7	H27	1.084314
C7	C12	1.472006
C8	H29	1.091204
C8	H28	1.091804
C8	H30	1.084180
C9	H31	1.091139
C9	H32	1.091744
C9	H33	1.088172
C10	H34	1.091839
C10	H36	1.088016
C10	H35	1.091100
C11	H38	1.091734
C11	H37	1.091500
C11	H39	1.085032
C13	H40	1.094328
C13	C14	1.509873
C13	C15	1.465809
C14	C17	1.390034
C14	C16	1.385130
C16	H41	1.083127
C16	C18	1.389581
C17	C19	1.383536
C17	H42	1.081939
C18	C20	1.388407
C19	H43	1.081690
C19	C20	1.386736
C20	H44	1.082092
C21	C22	1.389613
C21	C23	1.385900
C22	H45	1.082653
C22	C24	1.385359
C23	H46	1.082039
C23	C25	1.387408
C24	C26	1.387970
C24	H47	1.081988
C25	H48	1.081933
C25	C26	1.386294
C26	H49	1.081448

Total SCF energy

	Value	Units
Total Energy	-1132.67470889	Eh
Nuclear Repulsion	2165.07807732	Eh
Electronic Energy	-3297.75278622	Eh
One Electron Energy	-5838.69522543	Eh
Two Electron Energy	2540.94243921	Eh
Potential Energy	-2260.39985158	Eh
Kinetic Energy	1127.72514268	Eh
Virial Ratio	2.00438898
Dispersion correction	-0.022888315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.46572	-29.33778	1.12794
y	11.47968	-12.43562	-0.95594
z	0.76885	-0.15392	0.61494
μ [Debye]			4.07023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67470889	Eh
Final Single Point Energy	-1132.69759721
Nuclear Repulsion	2165.07807732	Eh
Dispersion correction	-0.022888315	Eh

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