Fenpropathrin_CONF346_gas

Title:	Fenpropathrin_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459375
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_CONF346_gas
O	0.680611	1.895091	0.355851
O	0.984385	3.152314	-1.473000
O	-1.150979	-2.747301	0.699907
N	-1.581218	2.833887	2.610013
C	3.892863	2.010756	-1.491730
C	3.999027	3.108630	-0.480911
C	2.855852	2.101851	-0.379656
C	3.529380	2.314652	-2.927805
C	4.826756	0.820789	-1.415929
C	5.039445	3.032896	0.615888
C	3.722559	4.543477	-0.867980
C	1.447616	2.464889	-0.605161
C	-0.723110	2.055221	0.266429
C	-1.382834	0.758781	-0.139611
C	-1.190089	2.487338	1.587195
C	-1.004808	-0.427182	0.474555
C	-2.374697	0.759730	-1.108009
C	-1.615368	-1.615848	0.107628
C	-2.986965	-0.434527	-1.459720
C	-2.613089	-1.626060	-0.862703
C	-1.994671	-3.793730	0.946339
C	-1.553837	-5.064963	0.612347
C	-3.223536	-3.610827	1.567350
C	-2.346744	-6.162799	0.910784
C	-4.010165	-4.716212	1.850765
C	-3.577791	-5.994105	1.525945
H	2.973301	1.370808	0.412662
H	3.046809	1.449348	-3.384952
H	2.862282	3.159112	-3.057655
H	4.441041	2.516180	-3.493694
H	4.396486	-0.026789	-1.951699
H	5.784383	1.054399	-1.885209
H	5.028837	0.487911	-0.399917
H	4.752513	3.673007	1.451508
H	5.180472	2.030385	1.014301
H	6.006677	3.382912	0.249841
H	3.384700	5.109298	0.001924
H	4.644705	5.009191	-1.220732
H	2.972523	4.665250	-1.642492
H	-0.977136	2.839445	-0.453349
H	-0.234380	-0.442321	1.235092
H	-2.665619	1.683494	-1.591279
H	-3.756454	-0.440890	-2.219847
H	-3.087264	-2.553656	-1.155505
H	-0.592099	-5.187473	0.131908
H	-3.559124	-2.617360	1.836503
H	-1.999159	-7.154945	0.654924
H	-4.965365	-4.575074	2.338875
H	-4.194697	-6.852119	1.755732

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	1.355179
O1	C13	1.415652
O2	C12	1.200117
O3	C21	1.366586
O3	C18	1.358910
N4	C15	1.148579
C5	C8	1.512212
C5	C9	1.514570
C5	C7	1.523285
C5	C6	1.496113
C6	C11	1.511636
C6	C10	1.513662
C6	C7	1.526665
C7	C12	1.471658
C7	H27	1.084429
C8	H28	1.091150
C8	H30	1.091774
C8	H29	1.083971
C9	H33	1.088083
C9	H31	1.091133
C9	H32	1.091717
C10	H34	1.091024
C10	H36	1.091806
C10	H35	1.087957
C11	H37	1.091346
C11	H39	1.085012
C11	H38	1.091639
C13	C14	1.510252
C13	C15	1.466021
C13	H40	1.094357
C14	C16	1.388024
C14	C17	1.386213
C16	C18	1.385765
C16	H41	1.082684
C17	H42	1.082370
C17	C19	1.387380
C18	C20	1.391795
C19	C20	1.384183
C19	H43	1.081641
C20	H44	1.082132
C21	C22	1.386333
C21	C23	1.388963
C22	H45	1.082021
C22	C24	1.386726
C23	C25	1.385996
C23	H46	1.082608
C24	C26	1.386491
C24	H47	1.081958
C25	C26	1.387612
C25	H48	1.081933
C26	H49	1.081463

Total SCF energy

	Value	Units
Total Energy	-1132.67481765	Eh
Nuclear Repulsion	2173.25167681	Eh
Electronic Energy	-3305.92649446	Eh
One Electron Energy	-5855.03496517	Eh
Two Electron Energy	2549.10847071	Eh
Potential Energy	-2260.40504519	Eh
Kinetic Energy	1127.73022754	Eh
Virial Ratio	2.00438455
Dispersion correction	-0.022748065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.60160	-27.03424	0.56736
y	8.02386	-9.13135	-1.10749
z	-10.85466	9.79566	-1.05901
μ [Debye]			4.15328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67481765	Eh
Final Single Point Energy	-1132.69756572
Nuclear Repulsion	2173.25167681	Eh
Dispersion correction	-0.022748065	Eh

Report data

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