Fenpropathrin_CONF427_gas

Title:	Fenpropathrin_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459392
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_CONF427_gas
O	0.673199	2.519129	0.667117
O	1.231027	1.887656	-1.402618
O	-2.328414	-2.341216	-0.752757
N	-2.208863	3.373179	2.043503
C	4.190602	2.261177	-0.380066
C	3.813015	3.616170	-0.890866
C	2.869216	2.885668	0.058572
C	4.211831	1.066745	-1.306798
C	5.241891	2.123330	0.700731
C	4.474845	4.854475	-0.325030
C	3.446591	3.816544	-2.343957
C	1.552822	2.370224	-0.351763
C	-0.635953	2.025843	0.448391
C	-0.746130	0.545771	0.733373
C	-1.504099	2.788468	1.350044
C	-1.479234	-0.257198	-0.122914
C	-0.150802	0.004590	1.866465
C	-1.624271	-1.611586	0.151126
C	-0.289164	-1.348799	2.120776
C	-1.021737	-2.166082	1.272679
C	-2.985724	-3.472393	-0.353897
C	-3.893886	-3.448209	0.697033
C	-2.763609	-4.637483	-1.070390
C	-4.577980	-4.606910	1.028073
C	-3.461415	-5.788331	-0.734025
C	-4.365886	-5.779528	0.316481
H	2.867723	3.269756	1.072792
H	5.188564	0.999758	-1.789840
H	4.065996	0.147535	-0.736944
H	3.454652	1.085896	-2.082832
H	5.127800	1.168331	1.216104
H	6.243120	2.144795	0.265938
H	5.193621	2.903870	1.457271
H	5.426402	5.044055	-0.825568
H	3.839233	5.726516	-0.486645
H	4.670364	4.794945	0.743642
H	2.944790	2.972033	-2.803466
H	2.789701	4.681484	-2.450820
H	4.351255	4.022569	-2.919403
H	-0.960711	2.225294	-0.578240
H	-1.938969	0.153926	-1.013293
H	0.414315	0.630036	2.544521
H	0.178522	-1.781127	2.995160
H	-1.116100	-3.222750	1.485228
H	-4.069540	-2.531977	1.246409
H	-2.055367	-4.634989	-1.888425
H	-5.287963	-4.588812	1.844275
H	-3.291126	-6.697080	-1.295902
H	-4.906151	-6.679253	0.577722

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	1.354262
O1	C13	1.415998
O2	C12	1.200300
O3	C18	1.358375
O3	C21	1.367738
N4	C15	1.148680
C5	C7	1.525927
C5	C8	1.511936
C5	C9	1.514045
C5	C6	1.496494
C6	C7	1.525065
C6	C11	1.511916
C6	C10	1.513799
C7	H27	1.084513
C7	C12	1.472057
C8	H28	1.091707
C8	H30	1.084396
C8	H29	1.091306
C9	H31	1.091169
C9	H32	1.091772
C9	H33	1.088083
C10	H34	1.091760
C10	H36	1.088040
C10	H35	1.091136
C11	H39	1.091788
C11	H38	1.091350
C11	H37	1.084505
C13	C14	1.511280
C13	H40	1.095089
C13	C15	1.465692
C14	C17	1.389673
C14	C16	1.383990
C16	H41	1.083122
C16	C18	1.389425
C17	C19	1.384009
C17	H42	1.081804
C18	C20	1.388666
C19	H43	1.081751
C19	C20	1.387041
C20	H44	1.081956
C21	C23	1.385688
C21	C22	1.389171
C22	H45	1.082658
C22	C24	1.385698
C23	H46	1.082032
C23	C25	1.387273
C24	H47	1.081938
C24	C26	1.387941
C25	C26	1.386257
C25	H48	1.081910
C26	H49	1.081498

Total SCF energy

	Value	Units
Total Energy	-1132.67511080	Eh
Nuclear Repulsion	2175.93800055	Eh
Electronic Energy	-3308.61311134	Eh
One Electron Energy	-5860.45797358	Eh
Two Electron Energy	2551.84486223	Eh
Potential Energy	-2260.39908626	Eh
Kinetic Energy	1127.72397546	Eh
Virial Ratio	2.00439038
Dispersion correction	-0.023144335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.10782	-29.84664	1.26118
y	8.98086	-10.00189	-1.02103
z	-5.43504	5.32161	-0.11343
μ [Debye]			4.13457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6751108	Eh
Final Single Point Energy	-1132.69825513
Nuclear Repulsion	2175.93800055	Eh
Dispersion correction	-0.023144335	Eh

Report data

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