Fenpropathrin_CONF324_gas

Title:	Fenpropathrin_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419808
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF324_gas
O	0.453172	1.523752	0.692941
O	0.722662	2.856774	-1.080690
O	-2.685961	-2.566215	-0.634877
N	-1.732816	1.555031	3.174018
C	3.416785	1.280987	-1.447480
C	3.789165	2.439102	-0.576051
C	2.576773	1.590294	-0.211492
C	2.858301	1.504123	-2.834853
C	4.223403	0.000913	-1.390883
C	4.969209	2.327382	0.366423
C	3.625396	3.860894	-1.064497
C	1.191175	2.080928	-0.291353
C	-0.933157	1.838731	0.701912
C	-1.708801	0.946582	-0.236783
C	-1.368769	1.672570	2.091033
C	-1.820546	-0.411607	0.046765
C	-2.268005	1.478218	-1.386065
C	-2.508089	-1.235393	-0.831495
C	-2.958474	0.642467	-2.254394
C	-3.079571	-0.706654	-1.986488
C	-2.055140	-3.181006	0.415943
C	-0.727367	-3.563743	0.297077
C	-2.771006	-3.444318	1.572215
C	-0.114873	-4.223580	1.351390
C	-2.148788	-4.107593	2.619732
C	-0.821772	-4.495684	2.513984
H	2.732255	0.912859	0.620863
H	3.679750	1.557260	-3.551505
H	2.225632	0.663817	-3.125012
H	2.263344	2.404234	-2.942502
H	5.120085	0.086674	-2.007864
H	4.539192	-0.271739	-0.386004
H	3.634771	-0.831112	-1.780765
H	5.061530	1.350601	0.836178
H	5.902414	2.530586	-0.162015
H	4.878514	3.061725	1.167979
H	2.790473	4.013976	-1.738863
H	3.484243	4.534688	-0.217852
H	4.535476	4.173374	-1.580015
H	-1.092688	2.885884	0.426920
H	-1.384939	-0.812973	0.953630
H	-2.157957	2.530385	-1.610138
H	-3.399869	1.047561	-3.154914
H	-3.615434	-1.361860	-2.660678
H	-0.184066	-3.351556	-0.614767
H	-3.805754	-3.136611	1.646010
H	0.919620	-4.527483	1.262060
H	-2.705006	-4.316708	3.523625
H	-0.340193	-5.010950	3.333933

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	1.350529
O1	C13	1.421689
O2	C12	1.201871
O3	C21	1.371177
O3	C18	1.356976
N4	C15	1.148565
C5	C7	1.526092
C5	C9	1.514076
C5	C8	1.512117
C5	C6	1.496424
C6	C7	1.524229
C6	C10	1.514346
C6	C11	1.512247
C7	C12	1.472067
C7	H27	1.084393
C8	H29	1.091135
C8	H28	1.091417
C8	H30	1.084326
C9	H32	1.088046
C9	H33	1.091220
C9	H31	1.091815
C10	H36	1.090861
C10	H35	1.091517
C10	H34	1.087793
C11	H37	1.084113
C11	H39	1.091626
C11	H38	1.091206
C13	C14	1.509537
C13	C15	1.465273
C13	H40	1.094349
C14	C16	1.391964
C14	C17	1.384267
C16	H41	1.083168
C16	C18	1.386607
C17	C19	1.388965
C17	H42	1.081376
C18	C20	1.392898
C19	H43	1.081604
C19	C20	1.380784
C20	H44	1.082117
C21	C23	1.385194
C21	C22	1.386938
C22	C24	1.386402
C22	H45	1.082432
C23	C25	1.387221
C23	H46	1.082050
C24	H47	1.081902
C24	C26	1.387578
C25	C26	1.386639
C25	H48	1.081726
C26	H49	1.081542

Total SCF energy

	Value	Units
Total Energy	-1132.67564084	Eh
Nuclear Repulsion	2252.24142746	Eh
Electronic Energy	-3384.91706830	Eh
One Electron Energy	-6013.20017367	Eh
Two Electron Energy	2628.28310537	Eh
Potential Energy	-2260.40607331	Eh
Kinetic Energy	1127.73043247	Eh
Virial Ratio	2.00438510
Dispersion correction	-0.023951691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92266	-29.81457	1.10808
y	6.76846	-7.26302	-0.49456
z	-10.15263	9.24834	-0.90429
μ [Debye]			3.84659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67564084	Eh
Final Single Point Energy	-1132.69959253
Nuclear Repulsion	2252.24142746	Eh
Dispersion correction	-0.023951691	Eh

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