Fenpropathrin_CONF538_gas

Title:	Fenpropathrin_CONF538_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419750
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_CONF538_gas
O	0.668548	1.847529	-0.027000
O	1.699085	2.506965	-1.896686
O	-2.311246	-2.852086	-0.801602
N	-1.888445	3.857873	-0.873322
C	4.324651	2.178362	-0.189527
C	3.908332	3.597191	0.039131
C	2.880726	2.480615	0.202506
C	4.663359	1.688516	-1.578915
C	5.148702	1.452342	0.852761
C	4.308451	4.312999	1.311913
C	3.818163	4.568513	-1.116113
C	1.741866	2.303876	-0.713744
C	-0.523961	1.627270	-0.763910
C	-1.305332	0.539578	-0.074921
C	-1.285637	2.881050	-0.830730
C	-1.470841	-0.675753	-0.716423
C	-1.818839	0.733919	1.202430
C	-2.159826	-1.706963	-0.087302
C	-2.499486	-0.299045	1.820410
C	-2.678065	-1.521367	1.187123
C	-2.570946	-4.025168	-0.145695
C	-3.742038	-4.702331	-0.443704
C	-1.658684	-4.547806	0.761448
C	-3.999070	-5.919836	0.170601
C	-1.930915	-5.759602	1.374884
C	-3.100196	-6.448881	1.083872
H	2.632728	2.239055	1.230179
H	4.517580	0.608593	-1.642183
H	4.076326	2.139551	-2.371566
H	5.716688	1.886610	-1.786690
H	4.875339	1.700294	1.876328
H	5.031781	0.373254	0.740633
H	6.208786	1.682426	0.728867
H	5.317459	4.720026	1.221042
H	3.632353	5.148849	1.498414
H	4.286180	3.678767	2.195780
H	3.513813	4.124737	-2.057256
H	3.102807	5.360182	-0.886933
H	4.790740	5.041050	-1.266539
H	-0.294803	1.330525	-1.791336
H	-1.071139	-0.838592	-1.710067
H	-1.696428	1.683907	1.706233
H	-2.909153	-0.155493	2.811204
H	-3.222967	-2.312453	1.684602
H	-4.438846	-4.279899	-1.155645
H	-0.743146	-4.013275	0.980783
H	-4.911247	-6.452204	-0.063753
H	-1.220531	-6.169851	2.080237
H	-3.305979	-7.396081	1.563624

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	1.419024
O1	C12	1.353470
O2	C12	1.201011
O3	C21	1.368861
O3	C18	1.358109
N4	C15	1.148640
C5	C8	1.511645
C5	C9	1.514110
C5	C6	1.496222
C5	C7	1.526423
C6	C7	1.526240
C6	C10	1.514084
C6	C11	1.512014
C7	C12	1.472329
C7	H27	1.084420
C8	H28	1.091553
C8	H30	1.091748
C8	H29	1.084590
C9	H32	1.091180
C9	H33	1.091818
C9	H31	1.088070
C10	H36	1.088103
C10	H34	1.091799
C10	H35	1.091117
C11	H37	1.084120
C11	H39	1.091707
C11	H38	1.091328
C13	H40	1.093698
C13	C14	1.506094
C13	C15	1.468530
C14	C17	1.390354
C14	C16	1.384178
C16	H41	1.083331
C16	C18	1.390643
C17	C19	1.382821
C17	H42	1.082256
C18	C20	1.388228
C19	H43	1.081715
C19	C20	1.388169
C20	H44	1.081767
C21	C23	1.388626
C21	C22	1.385213
C22	C24	1.387716
C22	H45	1.082058
C23	C25	1.385230
C23	H46	1.082608
C24	H47	1.081852
C24	C26	1.386336
C25	H48	1.081884
C25	C26	1.388168
C26	H49	1.081525

Total SCF energy

	Value	Units
Total Energy	-1132.67545005	Eh
Nuclear Repulsion	2153.59565205	Eh
Electronic Energy	-3286.27110210	Eh
One Electron Energy	-5815.71840236	Eh
Two Electron Energy	2529.44730026	Eh
Potential Energy	-2260.40303945	Eh
Kinetic Energy	1127.72758941	Eh
Virial Ratio	2.00438746
Dispersion correction	-0.022543712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.21328	-30.33967	0.87361
y	9.44072	-11.10941	-1.66869
z	5.81531	-4.61289	1.20242
μ [Debye]			5.67996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67545005	Eh
Final Single Point Energy	-1132.69799376
Nuclear Repulsion	2153.59565205	Eh
Dispersion correction	-0.022543712	Eh

Report data

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