Fenpropathrin_CONF4_gas

Title:	Fenpropathrin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459384
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_CONF4_gas
O	0.075464	1.952517	0.763719
O	0.760865	2.185862	-1.351904
O	-2.288338	-2.293150	-0.689230
N	-2.272680	3.507548	2.512344
C	2.878509	0.024917	-0.305990
C	3.592661	1.340428	-0.350948
C	2.232854	1.263104	0.321085
C	2.296751	-0.574788	-1.565875
C	3.310285	-1.054107	0.662675
C	4.763232	1.593266	0.576540
C	3.785454	2.069672	-1.662154
C	0.999662	1.850717	-0.225637
C	-1.201324	2.417389	0.392064
C	-2.112230	1.325358	-0.139044
C	-1.784755	3.016371	1.596029
C	-1.728444	-0.006913	-0.114393
C	-3.347181	1.696119	-0.650665
C	-2.594821	-0.971147	-0.618304
C	-4.204410	0.723390	-1.138001
C	-3.836707	-0.609831	-1.124458
C	-1.245132	-2.818643	0.018861
C	-1.209983	-2.764161	1.406339
C	-0.248996	-3.474966	-0.687802
C	-0.164400	-3.373503	2.082035
C	0.785472	-4.091640	0.000635
C	0.834162	-4.040077	1.385452
H	2.253057	1.270199	1.405471
H	1.894581	0.150450	-2.266160
H	3.065976	-1.148375	-2.086809
H	1.491123	-1.266347	-1.312986
H	3.650226	-0.666305	1.620720
H	2.480274	-1.733432	0.863116
H	4.124255	-1.645228	0.237501
H	4.928524	2.666152	0.686691
H	4.624258	1.187427	1.576656
H	5.677614	1.159810	0.166828
H	3.872316	3.143115	-1.487120
H	4.718372	1.737169	-2.121940
H	2.988273	1.926867	-2.382421
H	-1.119219	3.204348	-0.366664
H	-0.767554	-0.296447	0.288683
H	-3.644368	2.737516	-0.665381
H	-5.170101	1.006446	-1.534509
H	-4.498135	-1.374332	-1.509440
H	-1.995610	-2.258414	1.952906
H	-0.296673	-3.510141	-1.768329
H	-0.136759	-3.333274	3.162744
H	1.558616	-4.608918	-0.551737
H	1.642748	-4.519670	1.920230

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	1.408695
O1	C12	1.357693
O2	C12	1.199093
O3	C21	1.365948
O3	C18	1.358917
N4	C15	1.148459
C5	C8	1.511754
C5	C9	1.512956
C5	C6	1.497532
C5	C7	1.530752
C6	C11	1.512689
C6	C7	1.518777
C6	C10	1.514727
C7	C12	1.471379
C7	H27	1.084597
C8	H29	1.091825
C8	H30	1.091441
C8	H28	1.085408
C9	H33	1.092128
C9	H32	1.091136
C9	H31	1.088026
C10	H36	1.091715
C10	H35	1.088233
C10	H34	1.091118
C11	H37	1.091083
C11	H38	1.091924
C11	H39	1.083824
C13	H40	1.096227
C13	C15	1.465845
C13	C14	1.518011
C14	C16	1.386667
C14	C17	1.387200
C16	C18	1.390785
C16	H41	1.081485
C17	H42	1.083072
C17	C19	1.385114
C18	C20	1.388892
C19	H43	1.081618
C19	C20	1.383064
C20	H44	1.081739
C21	C22	1.388992
C21	C23	1.386513
C22	H45	1.082463
C22	C24	1.386040
C23	C25	1.387212
C23	H46	1.082150
C24	H47	1.081811
C24	C26	1.388047
C25	H48	1.081870
C25	C26	1.386632
C26	H49	1.081577

Total SCF energy

	Value	Units
Total Energy	-1132.67392306	Eh
Nuclear Repulsion	2331.53103040	Eh
Electronic Energy	-3464.20495346	Eh
One Electron Energy	-6171.35198191	Eh
Two Electron Energy	2707.14702845	Eh
Potential Energy	-2260.39486528	Eh
Kinetic Energy	1127.72094221	Eh
Virial Ratio	2.00439203
Dispersion correction	-0.027630531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.48427	-28.36095	1.12332
y	-5.42459	4.23714	-1.18745
z	-4.46670	3.94695	-0.51975
μ [Debye]			4.35977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67392306	Eh
Final Single Point Energy	-1132.70155359
Nuclear Repulsion	2331.5310304	Eh
Dispersion correction	-0.027630531	Eh

Report data

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