Fenpropathrin_CONF115_gas

Title:	Fenpropathrin_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459321
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_CONF115_gas
O	0.667695	1.392745	0.714441
O	0.835615	2.940511	-0.889410
O	-2.441521	-2.659968	-0.687143
N	-1.361747	1.208291	3.325504
C	3.516646	1.475752	-1.608778
C	3.933268	2.472793	-0.573800
C	2.730505	1.573469	-0.304637
C	2.907909	1.929779	-2.916517
C	4.306570	0.198917	-1.799791
C	5.149558	2.213594	0.289574
C	3.752189	3.954368	-0.814857
C	1.347528	2.070698	-0.237013
C	-0.716186	1.686230	0.838463
C	-1.537259	0.844917	-0.108131
C	-1.063107	1.412106	2.235454
C	-1.599598	-0.530926	0.085655
C	-2.183035	1.438371	-1.180255
C	-2.338445	-1.310447	-0.791419
C	-2.911344	0.645386	-2.057010
C	-2.996416	-0.720682	-1.867172
C	-2.184990	-3.275051	0.509405
C	-2.920654	-2.967677	1.646384
C	-1.202966	-4.251353	0.543154
C	-2.659355	-3.645867	2.825789
C	-0.959564	-4.932276	1.727202
C	-1.680805	-4.629151	2.871483
H	2.918671	0.767204	0.395611
H	2.262870	1.148713	-3.322412
H	2.312988	2.833671	-2.847922
H	3.703555	2.106321	-3.643036
H	4.686442	-0.222502	-0.871808
H	3.679945	-0.562759	-2.266005
H	5.159295	0.371371	-2.458977
H	6.059334	2.527955	-0.225508
H	5.081124	2.787525	1.215140
H	5.272559	1.169513	0.569627
H	2.872777	4.213318	-1.394184
H	3.679760	4.482719	0.137446
H	4.626649	4.346387	-1.337752
H	-0.905968	2.747064	0.648943
H	-1.082003	-0.984348	0.922391
H	-2.111141	2.506102	-1.337307
H	-3.421172	1.098784	-2.896353
H	-3.568209	-1.341534	-2.544282
H	-3.687838	-2.204708	1.611025
H	-0.642293	-4.477229	-0.354273
H	-3.227474	-3.403634	3.713818
H	-0.195794	-5.698079	1.753889
H	-1.483688	-5.156163	3.795015

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	1.351687
O1	C13	1.420085
O2	C12	1.201770
O3	C18	1.357463
O3	C21	1.369621
N4	C15	1.148449
C5	C8	1.512244
C5	C9	1.513530
C5	C7	1.525893
C5	C6	1.496277
C6	C11	1.511940
C6	C10	1.513922
C6	C7	1.525736
C7	C12	1.471202
C7	H27	1.084351
C8	H28	1.091279
C8	H30	1.091810
C8	H29	1.084277
C9	H31	1.087681
C9	H32	1.090947
C9	H33	1.091516
C10	H35	1.091216
C10	H34	1.091707
C10	H36	1.087963
C11	H38	1.091459
C11	H37	1.084454
C11	H39	1.091686
C13	C14	1.509307
C13	C15	1.465292
C13	H40	1.094214
C14	C16	1.390821
C14	C17	1.385159
C16	H41	1.083339
C16	C18	1.386653
C17	C19	1.388509
C17	H42	1.081612
C18	C20	1.392118
C19	H43	1.081661
C19	C20	1.381817
C20	H44	1.082073
C21	C22	1.388669
C21	C23	1.385163
C22	C24	1.385357
C22	H45	1.082563
C23	H46	1.082012
C23	C25	1.387397
C24	C26	1.387983
C24	H47	1.081680
C25	C26	1.386165
C25	H48	1.081902
C26	H49	1.081438

Total SCF energy

	Value	Units
Total Energy	-1132.67602144	Eh
Nuclear Repulsion	2236.12348812	Eh
Electronic Energy	-3368.79950956	Eh
One Electron Energy	-5981.00738638	Eh
Two Electron Energy	2612.20787682	Eh
Potential Energy	-2260.40864651	Eh
Kinetic Energy	1127.73262507	Eh
Virial Ratio	2.00438348
Dispersion correction	-0.023775947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59173	-28.71348	0.87825
y	8.48941	-8.81600	-0.32660
z	-10.91646	9.95757	-0.95889
μ [Debye]			3.40778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67602144	Eh
Final Single Point Energy	-1132.69979739
Nuclear Repulsion	2236.12348812	Eh
Dispersion correction	-0.023775947	Eh

Report data

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