Fenpropathrin_CONF60_gas

Title:	Fenpropathrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412922
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_CONF60_gas
O	0.315991	1.989954	-0.113580
O	0.441150	1.467558	-2.276116
O	-2.524448	-2.077505	0.762769
N	-1.582252	3.943737	1.746771
C	3.341601	1.568158	0.037488
C	2.797990	0.196824	0.298671
C	2.311333	0.976660	-0.920415
C	3.009048	2.723979	0.955412
C	4.734127	1.734484	-0.536093
C	3.647603	-1.019939	-0.005898
C	1.904648	-0.078002	1.487579
C	0.953248	1.483262	-1.190824
C	-1.004580	2.451496	-0.320721
C	-2.009750	1.326722	-0.437378
C	-1.313061	3.285541	0.844853
C	-1.795770	0.138492	0.239502
C	-3.156848	1.501727	-1.197911
C	-2.717004	-0.891603	0.119088
C	-4.090127	0.480852	-1.275904
C	-3.870980	-0.726056	-0.629896
C	-1.335241	-2.729483	0.610828
C	-0.585594	-2.660751	-0.558384
C	-0.911681	-3.519025	1.671634
C	0.589116	-3.391284	-0.654483
C	0.262192	-4.246576	1.557707
C	1.020960	-4.185036	0.397676
H	2.735036	0.626042	-1.855216
H	2.998722	3.662875	0.399329
H	2.060004	2.642356	1.473308
H	3.787039	2.808647	1.716646
H	4.830174	2.713493	-1.008419
H	5.484731	1.676461	0.254590
H	4.987090	0.989801	-1.287695
H	3.013812	-1.903289	-0.094807
H	4.217502	-0.933338	-0.928733
H	4.355309	-1.204043	0.805005
H	2.522837	-0.351004	2.345005
H	1.281231	0.755463	1.794143
H	1.254011	-0.930029	1.277988
H	-1.060995	3.082062	-1.214841
H	-0.914279	-0.001450	0.851478
H	-3.321071	2.428652	-1.732548
H	-4.985879	0.614974	-1.866926
H	-4.581997	-1.537704	-0.707421
H	-0.909503	-2.050236	-1.391221
H	-1.506949	-3.563047	2.574139
H	1.165935	-3.338875	-1.568607
H	0.586698	-4.862445	2.385992
H	1.936977	-4.753740	0.312620

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	1.414156
O1	C12	1.350292
O2	C12	1.200146
O3	C21	1.364688
O3	C18	1.362999
N4	C15	1.148539
C5	C8	1.512977
C5	C9	1.515186
C5	C7	1.526073
C5	C6	1.498094
C6	C10	1.514964
C6	C11	1.512313
C6	C7	1.526810
C7	C12	1.474504
C7	H27	1.084578
C8	H30	1.091749
C8	H28	1.091266
C8	H29	1.084234
C9	H31	1.091227
C9	H33	1.087864
C9	H32	1.091766
C10	H34	1.090827
C10	H35	1.088076
C10	H36	1.091928
C11	H38	1.085032
C11	H37	1.091727
C11	H39	1.092340
C13	C15	1.466068
C13	C14	1.512975
C13	H40	1.095558
C14	C16	1.384140
C14	C17	1.387397
C16	C18	1.387180
C16	H41	1.082185
C17	H42	1.082588
C17	C19	1.385380
C18	C20	1.385656
C19	H43	1.081512
C19	C20	1.386354
C20	H44	1.081817
C21	C22	1.390594
C21	C23	1.388556
C22	C24	1.386671
C22	H45	1.082249
C23	C25	1.385744
C23	H46	1.082034
C24	H47	1.082169
C24	C26	1.386928
C25	H48	1.081968
C25	C26	1.387511
C26	H49	1.081548

Total SCF energy

	Value	Units
Total Energy	-1132.67038581	Eh
Nuclear Repulsion	2357.65479769	Eh
Electronic Energy	-3490.32518350	Eh
One Electron Energy	-6223.51408230	Eh
Two Electron Energy	2733.18889880	Eh
Potential Energy	-2260.40020336	Eh
Kinetic Energy	1127.72981754	Eh
Virial Ratio	2.00438099
Dispersion correction	-0.029167146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.98071	-27.07253	0.90818
y	-3.59807	2.61819	-0.97988
z	1.93517	-2.41178	-0.47662
μ [Debye]			3.60552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67038581	Eh
Final Single Point Energy	-1132.69955296
Nuclear Repulsion	2357.65479769	Eh
Dispersion correction	-0.029167146	Eh

Report data

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