Fenpropathrin_CONF36_gas

Title:	Fenpropathrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459378
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_CONF36_gas
O	0.136841	2.398300	-0.396298
O	1.026638	0.406027	-0.876027
O	-2.746336	-2.452271	0.590605
N	-2.518951	4.085169	-1.397803
C	3.245753	1.328150	1.172068
C	3.770980	1.734836	-0.169624
C	2.343797	2.103054	0.213453
C	2.966250	-0.125355	1.481456
C	3.672753	2.074528	2.417902
C	4.734761	2.896873	-0.284734
C	4.052832	0.699267	-1.235629
C	1.150774	1.507105	-0.409594
C	-1.117785	1.939857	-0.885501
C	-1.816630	1.058054	0.121714
C	-1.891829	3.150770	-1.168357
C	-1.973345	-0.290914	-0.155248
C	-2.247304	1.585314	1.332769
C	-2.544469	-1.125293	0.797698
C	-2.835268	0.747872	2.265876
C	-2.978100	-0.606164	2.009702
C	-1.885128	-3.189428	-0.172330
C	-0.507278	-3.014699	-0.130453
C	-2.445631	-4.181868	-0.963313
C	0.302224	-3.838755	-0.896976
C	-1.622251	-5.005950	-1.714034
C	-0.246114	-4.836648	-1.688664
H	2.199511	3.144336	0.479478
H	3.872102	-0.597050	1.866784
H	2.202135	-0.204263	2.257005
H	2.624601	-0.707050	0.631714
H	3.799408	3.143881	2.263362
H	2.927073	1.949599	3.204692
H	4.618316	1.680772	2.795800
H	4.503706	3.724365	0.382836
H	5.754502	2.571831	-0.069472
H	4.723714	3.293032	-1.301246
H	3.393392	-0.160972	-1.217126
H	3.970278	1.147755	-2.226857
H	5.077731	0.339880	-1.125831
H	-0.989839	1.397525	-1.827948
H	-1.629601	-0.690964	-1.100243
H	-2.132443	2.640496	1.545446
H	-3.180499	1.149732	3.208823
H	-3.427403	-1.265493	2.740509
H	-0.063167	-2.240412	0.481296
H	-3.520374	-4.305016	-0.981446
H	1.374166	-3.696129	-0.868652
H	-2.063205	-5.780387	-2.327350
H	0.393712	-5.476603	-2.280843

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	1.422525
O1	C12	1.349987
O2	C12	1.202224
O3	C21	1.366437
O3	C18	1.358127
N4	C15	1.148490
C5	C8	1.512124
C5	C9	1.513774
C5	C7	1.527398
C5	C6	1.497129
C6	C7	1.522887
C6	C10	1.514085
C6	C11	1.512683
C7	C12	1.471953
C7	H27	1.084369
C8	H28	1.091578
C8	H29	1.091593
C8	H30	1.084968
C9	H31	1.087860
C9	H33	1.091760
C9	H32	1.091185
C10	H34	1.088016
C10	H36	1.091036
C10	H35	1.091724
C11	H38	1.091096
C11	H39	1.091619
C11	H37	1.084073
C13	H40	1.094852
C13	C15	1.464740
C13	C14	1.510114
C14	C16	1.385995
C14	C17	1.389294
C16	C18	1.389416
C16	H41	1.082227
C17	H42	1.082513
C17	C19	1.384810
C18	C20	1.387979
C19	C20	1.385438
C19	H43	1.081584
C20	H44	1.081974
C21	C22	1.389516
C21	C23	1.387355
C22	C24	1.386333
C22	H45	1.082124
C23	H46	1.081927
C23	C25	1.385874
C24	H47	1.081760
C24	C26	1.386807
C25	C26	1.386744
C25	H48	1.081827
C26	H49	1.081478

Total SCF energy

	Value	Units
Total Energy	-1132.67517609	Eh
Nuclear Repulsion	2275.70317404	Eh
Electronic Energy	-3408.37835013	Eh
One Electron Energy	-6059.90095169	Eh
Two Electron Energy	2651.52260156	Eh
Potential Energy	-2260.40248616	Eh
Kinetic Energy	1127.72731006	Eh
Virial Ratio	2.00438747
Dispersion correction	-0.025063845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.28266	-30.85408	1.42859
y	1.07131	-1.85483	-0.78352
z	6.14778	-5.47978	0.66801
μ [Debye]			4.47602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67517609	Eh
Final Single Point Energy	-1132.70023994
Nuclear Repulsion	2275.70317404	Eh
Dispersion correction	-0.025063845	Eh

Report data

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