Fenpropathrin_CONF720_gas

Title:	Fenpropathrin_CONF720_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412897
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_CONF720_gas
O	0.378601	1.881214	0.683029
O	0.602674	3.510168	-0.829968
O	-2.551034	-2.271694	-0.771257
N	-1.713232	1.656776	3.235529
C	3.207814	1.018513	0.321906
C	2.890006	0.947206	-1.147414
C	2.492513	2.176862	-0.340690
C	2.550193	0.069260	1.302666
C	4.628351	1.316239	0.759971
C	3.976581	1.123948	-2.183599
C	1.804832	0.019784	-1.645644
C	1.081457	2.600875	-0.209935
C	-1.017941	2.137390	0.763117
C	-1.769339	1.263252	-0.209885
C	-1.395827	1.863298	2.151355
C	-1.814181	-0.110118	0.003368
C	-2.352770	1.822491	-1.334894
C	-2.448237	-0.925411	-0.922020
C	-3.000453	0.997298	-2.244479
C	-3.047648	-0.370401	-2.048275
C	-1.610122	-2.927412	-0.021867
C	-0.273819	-2.914490	-0.398657
C	-2.023933	-3.631996	1.096115
C	0.653855	-3.606218	0.362751
C	-1.087145	-4.331506	1.844012
C	0.252045	-4.315199	1.486472
H	3.111648	3.045468	-0.542880
H	1.589425	-0.325985	0.989220
H	3.212431	-0.785075	1.458236
H	2.406773	0.549080	2.271199
H	5.247991	0.419133	0.706347
H	5.113754	2.090098	0.168300
H	4.633031	1.657770	1.796430
H	4.475263	0.172772	-2.381357
H	3.549196	1.473524	-3.124636
H	4.740269	1.840776	-1.889931
H	0.970844	-0.102381	-0.960113
H	1.393784	0.392735	-2.585093
H	2.219602	-0.971731	-1.839293
H	-1.229272	3.191039	0.558563
H	-1.367003	-0.537032	0.893590
H	-2.293709	2.888722	-1.507281
H	-3.462806	1.424758	-3.123865
H	-3.545756	-1.016883	-2.758621
H	0.035355	-2.373205	-1.283654
H	-3.069679	-3.632258	1.373609
H	1.695988	-3.594258	0.071871
H	-1.408642	-4.883288	2.717132
H	0.979251	-4.855626	2.076871

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	1.422100
O1	C12	1.345103
O2	C12	1.200203
O3	C21	1.369988
O3	C18	1.358593
N4	C15	1.148403
C5	C7	1.514088
C5	C9	1.516070
C5	C6	1.504988
C5	C8	1.515070
C6	C7	1.523436
C6	C10	1.511808
C6	C11	1.511935
C7	C12	1.479176
C7	H27	1.085673
C8	H30	1.090345
C8	H29	1.092085
C8	H28	1.085146
C9	H32	1.088370
C9	H33	1.091289
C9	H31	1.091617
C10	H35	1.091060
C10	H36	1.087797
C10	H34	1.092029
C11	H39	1.092079
C11	H37	1.086468
C11	H38	1.091154
C13	H40	1.093928
C13	C15	1.464626
C13	C14	1.508459
C14	C16	1.390551
C14	C17	1.385202
C16	H41	1.083845
C16	C18	1.386749
C17	H42	1.081690
C17	C19	1.388446
C18	C20	1.391323
C19	C20	1.382506
C19	H43	1.081579
C20	H44	1.081962
C21	C22	1.388468
C21	C23	1.384761
C22	H45	1.082496
C22	C24	1.385211
C23	H46	1.081937
C23	C25	1.387889
C24	H47	1.082033
C24	C26	1.388112
C25	H48	1.081740
C25	C26	1.386193
C26	H49	1.081416

Total SCF energy

	Value	Units
Total Energy	-1132.67005531	Eh
Nuclear Repulsion	2345.27106448	Eh
Electronic Energy	-3477.94111980	Eh
One Electron Energy	-6198.77076701	Eh
Two Electron Energy	2720.82964721	Eh
Potential Energy	-2260.40911858	Eh
Kinetic Energy	1127.73906327	Eh
Virial Ratio	2.00437246
Dispersion correction	-0.028777777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.14193	-26.18040	0.96153
y	-3.61961	2.85515	-0.76446
z	-6.00346	5.00981	-0.99365
μ [Debye]			4.01594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67005531	Eh
Final Single Point Energy	-1132.69883309
Nuclear Repulsion	2345.27106448	Eh
Dispersion correction	-0.028777777	Eh

Report data

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