Fenpropathrin_CONF265_gas

Title:	Fenpropathrin_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459357
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_CONF265_gas
O	0.267528	2.289994	-0.653511
O	1.692182	0.576608	-0.509853
O	-1.920876	-2.656947	1.443493
N	-2.443578	2.809523	-2.460996
C	3.515439	2.588941	1.073635
C	3.875327	2.844115	-0.356321
C	2.404560	2.809513	0.053069
C	3.739334	1.228993	1.696010
C	3.680843	3.685545	2.104462
C	4.406612	4.197674	-0.777390
C	4.465478	1.744445	-1.210171
C	1.477727	1.751405	-0.380589
C	-0.739889	1.386567	-1.080911
C	-1.416804	0.701401	0.082018
C	-1.691650	2.195471	-1.847379
C	-1.350387	-0.677865	0.194305
C	-2.082555	1.455614	1.041567
C	-1.980035	-1.310091	1.260848
C	-2.686574	0.816427	2.110122
C	-2.647265	-0.565350	2.220943
C	-2.046637	-3.501815	0.377715
C	-2.947187	-3.268705	-0.654912
C	-1.271132	-4.652284	0.390089
C	-3.057756	-4.195369	-1.680201
C	-1.401050	-5.575022	-0.636027
C	-2.288494	-5.349837	-1.678042
H	1.929489	3.783071	0.104225
H	4.748141	1.184000	2.110872
H	3.040342	1.073164	2.519346
H	3.621140	0.395006	1.013137
H	3.035368	3.493193	2.962881
H	4.709927	3.717930	2.467557
H	3.431391	4.676556	1.730888
H	4.256227	4.343222	-1.848235
H	3.926128	5.031907	-0.270369
H	5.478963	4.265547	-0.584206
H	4.098792	0.749695	-0.981624
H	4.254817	1.933276	-2.264307
H	5.550692	1.737647	-1.091935
H	-0.323174	0.634228	-1.758271
H	-0.801698	-1.257152	-0.537813
H	-2.136123	2.533114	0.951953
H	-3.207876	1.395847	2.860112
H	-3.127545	-1.070875	3.048249
H	-3.562561	-2.378178	-0.660354
H	-0.577382	-4.819249	1.203480
H	-3.759834	-4.012470	-2.482909
H	-0.797943	-6.473228	-0.621324
H	-2.383676	-6.069595	-2.479526

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	1.352459
O1	C13	1.419063
O2	C12	1.201186
O3	C18	1.360471
O3	C21	1.365833
N4	C15	1.148469
C5	C7	1.524552
C5	C9	1.514101
C5	C6	1.496465
C5	C8	1.512263
C6	C7	1.527073
C6	C10	1.513831
C6	C11	1.512155
C7	H27	1.084493
C7	C12	1.471962
C8	H30	1.084352
C8	H28	1.091708
C8	H29	1.091217
C9	H33	1.088066
C9	H32	1.091742
C9	H31	1.091110
C10	H34	1.091104
C10	H36	1.091725
C10	H35	1.088062
C11	H38	1.091438
C11	H39	1.091657
C11	H37	1.084537
C13	C14	1.509990
C13	C15	1.465486
C13	H40	1.094752
C14	C16	1.385422
C14	C17	1.390250
C16	H41	1.082880
C16	C18	1.390568
C17	H42	1.082546
C17	C19	1.383911
C18	C20	1.386224
C19	C20	1.386771
C19	H43	1.081651
C20	H44	1.081970
C21	C23	1.387494
C21	C22	1.389838
C22	H45	1.082475
C22	C24	1.386416
C23	H46	1.082022
C23	C25	1.386087
C24	H47	1.081992
C24	C26	1.387287
C25	H48	1.082002
C25	C26	1.387105
C26	H49	1.081429

Total SCF energy

	Value	Units
Total Energy	-1132.67566719	Eh
Nuclear Repulsion	2215.31284216	Eh
Electronic Energy	-3347.98850935	Eh
One Electron Energy	-5939.23456213	Eh
Two Electron Energy	2591.24605278	Eh
Potential Energy	-2260.39727436	Eh
Kinetic Energy	1127.72160717	Eh
Virial Ratio	2.00439298
Dispersion correction	-0.023434799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.60130	-28.55757	1.04373
y	11.65177	-11.87463	-0.22285
z	4.85689	-4.05976	0.79714
μ [Debye]			3.38590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67566719	Eh
Final Single Point Energy	-1132.69910199
Nuclear Repulsion	2215.31284216	Eh
Dispersion correction	-0.023434799	Eh

Report data

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