Fenpropathrin_CONF402_gas

Title:	Fenpropathrin_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459386
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_CONF402_gas
O	0.635043	2.437028	0.481184
O	1.458825	1.591578	-1.415482
O	-1.920609	-2.668187	-0.740879
N	-2.412977	3.489816	1.247767
C	4.281176	2.281104	-0.281125
C	3.812910	3.631251	-0.728614
C	2.895881	2.758063	0.127870
C	4.467721	1.162121	-1.282036
C	5.285966	2.160155	0.845247
C	4.338565	4.885562	-0.064937
C	3.484781	3.884010	-2.182712
C	1.641544	2.185445	-0.388497
C	-0.640027	1.923268	0.136241
C	-0.821411	0.501829	0.611966
C	-1.618995	2.808839	0.773217
C	-1.289090	-0.460294	-0.267210
C	-0.544478	0.172203	1.933233
C	-1.490982	-1.760832	0.176798
C	-0.736578	-1.129905	2.360897
C	-1.209799	-2.102385	1.493005
C	-2.771656	-3.665476	-0.352703
C	-3.904822	-3.401547	0.406901
C	-2.496435	-4.952872	-0.786955
C	-4.757996	-4.442504	0.736108
C	-3.365371	-5.983287	-0.459713
C	-4.493660	-5.735603	0.307021
H	2.810461	3.085416	1.158343
H	5.484323	1.203189	-1.678214
H	4.346772	0.194191	-0.793213
H	3.781169	1.185643	-2.120500
H	5.219803	1.169760	1.298833
H	6.303021	2.281342	0.466974
H	5.140858	2.887455	1.641796
H	5.271312	5.203860	-0.534824
H	3.620130	5.699416	-0.175898
H	4.529105	4.768863	0.999854
H	3.014793	3.046816	-2.688844
H	2.810512	4.737755	-2.272232
H	4.397983	4.133078	-2.726849
H	-0.798959	1.972474	-0.945798
H	-1.495969	-0.214095	-1.301293
H	-0.186006	0.924373	2.623678
H	-0.517689	-1.396906	3.385990
H	-1.355786	-3.116653	1.840743
H	-4.122178	-2.393024	0.735085
H	-1.611370	-5.138554	-1.381035
H	-5.640623	-4.237008	1.327284
H	-3.151222	-6.987499	-0.800717
H	-5.166006	-6.542551	0.564610

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	1.353766
O1	C13	1.417300
O2	C12	1.200318
O3	C21	1.367314
O3	C18	1.360148
N4	C15	1.148623
C5	C7	1.521121
C5	C9	1.514247
C5	C8	1.512860
C5	C6	1.497470
C6	C7	1.528713
C6	C11	1.511938
C6	C10	1.513300
C7	H27	1.084588
C7	C12	1.472375
C8	H29	1.091084
C8	H28	1.091844
C8	H30	1.083941
C9	H31	1.091329
C9	H32	1.091869
C9	H33	1.088353
C10	H34	1.091844
C10	H36	1.087982
C10	H35	1.091247
C11	H39	1.091814
C11	H38	1.091574
C11	H37	1.085335
C13	C14	1.509869
C13	H40	1.094755
C13	C15	1.465726
C14	C17	1.389637
C14	C16	1.384686
C16	H41	1.082931
C16	C18	1.388993
C17	C19	1.383938
C17	H42	1.082117
C18	C20	1.388569
C19	H43	1.081674
C19	C20	1.386684
C20	H44	1.082115
C21	C23	1.386258
C21	C22	1.389504
C22	H45	1.082620
C22	C24	1.385595
C23	H46	1.082012
C23	C25	1.387044
C24	C26	1.387838
C24	H47	1.082011
C25	C26	1.386458
C25	H48	1.081936
C26	H49	1.081465

Total SCF energy

	Value	Units
Total Energy	-1132.67488901	Eh
Nuclear Repulsion	2173.15799105	Eh
Electronic Energy	-3305.83288007	Eh
One Electron Energy	-5854.90029482	Eh
Two Electron Energy	2549.06741475	Eh
Potential Energy	-2260.39916227	Eh
Kinetic Energy	1127.72427326	Eh
Virial Ratio	2.00438992
Dispersion correction	-0.023074312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.48425	-29.29168	1.19257
y	10.51125	-11.40404	-0.89279
z	-2.96111	3.17807	0.21696
μ [Debye]			3.82654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67488901	Eh
Final Single Point Energy	-1132.69796332
Nuclear Repulsion	2173.15799105	Eh
Dispersion correction	-0.023074312	Eh

Report data

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