Fenpropathrin_CONF300_gas

Title:	Fenpropathrin_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459368
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_CONF300_gas
O	0.342724	1.664948	1.055978
O	0.773703	2.770174	-0.836242
O	-2.212411	-2.362288	-0.863578
N	-2.042549	1.847377	3.341152
C	3.146801	0.662598	-0.964320
C	3.757825	1.917076	-0.419176
C	2.467532	1.396393	0.192578
C	2.510358	0.650785	-2.336001
C	3.738239	-0.690093	-0.631116
C	4.977246	1.838212	0.475630
C	3.781099	3.184861	-1.244407
C	1.151521	2.036523	0.035096
C	-1.014339	2.054482	0.946986
C	-1.778209	1.178777	-0.020295
C	-1.572944	1.933239	2.296611
C	-1.610752	-0.200519	0.040108
C	-2.638993	1.748096	-0.941442
C	-2.326542	-1.009987	-0.829530
C	-3.351762	0.926052	-1.804191
C	-3.202939	-0.446236	-1.753207
C	-1.579316	-3.020300	0.157220
C	-2.130704	-3.052264	1.430737
C	-0.400772	-3.692887	-0.122829
C	-1.487587	-3.765238	2.429930
C	0.227923	-4.413010	0.883037
C	-0.309829	-4.448847	2.160397
H	2.581957	0.909500	1.154920
H	2.015883	1.576363	-2.611607
H	3.272264	0.441859	-3.089593
H	1.763738	-0.143263	-2.396045
H	2.975075	-1.465059	-0.722840
H	4.543743	-0.936742	-1.325557
H	4.141108	-0.754185	0.377521
H	5.053831	2.741860	1.082738
H	4.961947	0.993219	1.161342
H	5.888653	1.764647	-0.120970
H	4.688475	3.202769	-1.851275
H	2.931909	3.307263	-1.906969
H	3.809001	4.058303	-0.591113
H	-1.099416	3.101956	0.639078
H	-0.926902	-0.632080	0.759906
H	-2.750328	2.823060	-0.995218
H	-4.026505	1.361532	-2.528723
H	-3.753716	-1.091271	-2.424884
H	-3.053405	-2.525166	1.637937
H	0.010518	-3.658835	-1.123177
H	-1.914569	-3.790210	3.423509
H	1.143946	-4.945975	0.664661
H	0.183698	-5.009547	2.942600

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	1.354408
O1	C13	1.416064
O2	C12	1.200092
O3	C21	1.369605
O3	C18	1.357536
N4	C15	1.148463
C5	C9	1.513472
C5	C8	1.512186
C5	C7	1.529142
C5	C6	1.498081
C6	C10	1.514558
C6	C11	1.512887
C6	C7	1.519937
C7	H27	1.084555
C7	C12	1.471887
C8	H28	1.084970
C8	H30	1.091586
C8	H29	1.091811
C9	H33	1.088007
C9	H32	1.091751
C9	H31	1.091515
C10	H34	1.091341
C10	H36	1.091790
C10	H35	1.088324
C11	H39	1.091088
C11	H37	1.091760
C11	H38	1.084018
C13	C14	1.511949
C13	C15	1.465683
C13	H40	1.095101
C14	C16	1.390736
C14	C17	1.383324
C16	H41	1.082592
C16	C18	1.387034
C17	H42	1.082051
C17	C19	1.388572
C18	C20	1.392504
C19	C20	1.381276
C19	H43	1.081604
C20	H44	1.081931
C21	C22	1.388127
C21	C23	1.385556
C22	C24	1.385755
C22	H45	1.082655
C23	C25	1.387660
C23	H46	1.082135
C24	C26	1.388194
C24	H47	1.081728
C25	H48	1.082053
C25	C26	1.386402
C26	H49	1.081571

Total SCF energy

	Value	Units
Total Energy	-1132.67500017	Eh
Nuclear Repulsion	2289.04228556	Eh
Electronic Energy	-3421.71728573	Eh
One Electron Energy	-6086.66685788	Eh
Two Electron Energy	2664.94957215	Eh
Potential Energy	-2260.39688677	Eh
Kinetic Energy	1127.72188660	Eh
Virial Ratio	2.00439214
Dispersion correction	-0.024872764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.49006	-28.40142	1.08864
y	1.42630	-2.04377	-0.61747
z	-9.10615	8.24415	-0.86199
μ [Debye]			3.86273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67500017	Eh
Final Single Point Energy	-1132.69987293
Nuclear Repulsion	2289.04228556	Eh
Dispersion correction	-0.024872764	Eh

Report data

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