Fenpropathrin_CONF216_gas

Title:	Fenpropathrin_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459342
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_CONF216_gas
O	0.189154	2.583739	0.587337
O	0.680279	2.226282	-1.559972
O	-2.013922	-1.917609	1.330117
N	-2.364426	3.889702	2.233130
C	3.149956	0.716698	-0.245589
C	3.665272	2.060798	-0.659603
C	2.373734	1.978116	0.137243
C	2.584978	-0.242746	-1.268831
C	3.799537	-0.034897	0.896166
C	4.840237	2.676272	0.072758
C	3.668585	2.473791	-2.114973
C	1.040307	2.263852	-0.415470
C	-1.169871	2.735194	0.215961
C	-1.821629	1.408396	-0.099156
C	-1.823515	3.379484	1.357839
C	-1.624276	0.328964	0.753051
C	-2.588635	1.263784	-1.242598
C	-2.201775	-0.892264	0.452118
C	-3.176130	0.039202	-1.525610
C	-2.986375	-1.043794	-0.685993
C	-1.561744	-3.121890	0.876689
C	-0.733962	-3.248077	-0.232560
C	-1.928589	-4.242071	1.610766
C	-0.285653	-4.507028	-0.604781
C	-1.465001	-5.490825	1.231173
C	-0.646949	-5.632597	0.119432
H	2.461061	2.254262	1.182543
H	1.891764	-0.935455	-0.786895
H	2.052144	0.231917	-2.086304
H	3.393648	-0.837900	-1.697252
H	3.094271	-0.746418	1.328616
H	4.660178	-0.602777	0.537220
H	4.143305	0.608150	1.703461
H	4.851819	3.756347	-0.081631
H	4.821757	2.507975	1.147698
H	5.782749	2.279411	-0.309001
H	3.610351	3.560177	-2.198094
H	4.609087	2.162118	-2.573536
H	2.856805	2.063414	-2.704560
H	-1.267291	3.402870	-0.646967
H	-1.025130	0.425343	1.650072
H	-2.720357	2.098648	-1.918329
H	-3.780759	-0.074984	-2.415052
H	-3.441676	-1.999658	-0.910501
H	-0.436902	-2.378105	-0.804265
H	-2.571074	-4.125957	2.473655
H	0.357372	-4.602359	-1.469848
H	-1.753887	-6.360520	1.806351
H	-0.293198	-6.610408	-0.177567

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	1.353666
O1	C13	1.416971
O2	C12	1.200382
O3	C18	1.362903
O3	C21	1.363948
N4	C15	1.148495
C5	C9	1.513425
C5	C7	1.529790
C5	C8	1.512203
C5	C6	1.497853
C6	C7	1.519826
C6	C11	1.512837
C6	C10	1.515158
C7	H27	1.084682
C7	C12	1.471450
C8	H30	1.091650
C8	H28	1.092087
C8	H29	1.085117
C9	H33	1.087847
C9	H32	1.091803
C9	H31	1.091181
C10	H36	1.091589
C10	H35	1.088192
C10	H34	1.091115
C11	H39	1.083978
C11	H37	1.091116
C11	H38	1.091771
C13	C14	1.511450
C13	C15	1.465007
C13	H40	1.095412
C14	C16	1.389381
C14	C17	1.384439
C16	C18	1.384003
C16	H41	1.083010
C17	H42	1.082109
C17	C19	1.387389
C18	C20	1.390631
C19	H43	1.081537
C19	C20	1.383418
C20	H44	1.082303
C21	C23	1.388614
C21	C22	1.389813
C22	C24	1.387259
C22	H45	1.082563
C23	C25	1.385060
C23	H46	1.082057
C24	H47	1.082086
C24	C26	1.386335
C25	H48	1.081968
C25	C26	1.387543
C26	H49	1.081417

Total SCF energy

	Value	Units
Total Energy	-1132.67390816	Eh
Nuclear Repulsion	2266.12825123	Eh
Electronic Energy	-3398.80215939	Eh
One Electron Energy	-6040.63018099	Eh
Two Electron Energy	2641.82802160	Eh
Potential Energy	-2260.40095733	Eh
Kinetic Energy	1127.72704916	Eh
Virial Ratio	2.00438657
Dispersion correction	-0.024930229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.73782	-28.61850	1.11932
y	-4.30696	3.16961	-1.13736
z	-9.09096	8.04149	-1.04947
μ [Debye]			4.85467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67390816	Eh
Final Single Point Energy	-1132.69883839
Nuclear Repulsion	2266.12825123	Eh
Dispersion correction	-0.024930229	Eh

Report data

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