Fenpropathrin_CONF42_gas

Title:	Fenpropathrin_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419790
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_CONF42_gas
O	0.118050	2.400089	-0.419005
O	1.097458	0.417342	-0.730731
O	-2.727678	-2.530512	0.506792
N	-2.570927	3.916884	-1.594315
C	3.179730	1.542448	1.365747
C	3.757756	1.884490	0.027839
C	2.300760	2.222003	0.317467
C	2.939122	0.100733	1.753027
C	3.517963	2.379538	2.581051
C	4.685784	3.072228	-0.115352
C	4.128176	0.793491	-0.952076
C	1.161379	1.547217	-0.325913
C	-1.088039	1.865061	-0.947846
C	-1.792340	0.979966	0.052781
C	-1.907924	3.025753	-1.303410
C	-1.943658	-0.368613	-0.226637
C	-2.238988	1.507243	1.257739
C	-2.528374	-1.203723	0.717101
C	-2.837316	0.668379	2.183134
C	-2.976915	-0.685455	1.924140
C	-1.869871	-3.260686	-0.266913
C	-2.434828	-4.227611	-1.085790
C	-0.490448	-3.102601	-0.208878
C	-1.614246	-5.044341	-1.847789
C	0.316501	-3.919279	-0.985920
C	-0.236414	-4.892298	-1.805470
H	2.109156	3.271895	0.509610
H	2.664773	-0.547282	0.927369
H	3.841000	-0.307762	2.212666
H	2.139415	0.038681	2.493126
H	4.460155	2.049487	3.022870
H	3.608672	3.442119	2.366210
H	2.742424	2.269784	3.340729
H	4.395745	3.928314	0.490125
H	5.705006	2.798706	0.163952
H	4.708284	3.406734	-1.153434
H	5.150727	0.464891	-0.756104
H	3.485090	-0.078786	-0.921861
H	4.100651	1.178887	-1.972577
H	-0.890830	1.301295	-1.865563
H	-1.585122	-0.767636	-1.166583
H	-2.126955	2.562418	1.472120
H	-3.193800	1.069138	3.122385
H	-3.434699	-1.345398	2.649055
H	-3.510894	-4.336980	-1.116786
H	-0.043802	-2.346489	0.423831
H	-2.058605	-5.798845	-2.483359
H	1.389918	-3.790883	-0.944368
H	0.401552	-5.526661	-2.405687

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	1.421471
O1	C12	1.350775
O2	C12	1.201907
O3	C21	1.366604
O3	C18	1.358058
N4	C15	1.148178
C5	C8	1.512091
C5	C9	1.513963
C5	C7	1.527506
C5	C6	1.497032
C6	C10	1.514088
C6	C7	1.523364
C6	C11	1.512522
C7	C12	1.472231
C7	H27	1.084391
C8	H29	1.091568
C8	H30	1.091388
C8	H28	1.084851
C9	H32	1.087871
C9	H31	1.091725
C9	H33	1.091154
C10	H34	1.087938
C10	H36	1.090878
C10	H35	1.091622
C11	H39	1.091197
C11	H37	1.091785
C11	H38	1.084131
C13	H40	1.094956
C13	C15	1.464870
C13	C14	1.510195
C14	C16	1.385510
C14	C17	1.389043
C16	C18	1.389224
C16	H41	1.082250
C17	H42	1.082546
C17	C19	1.384935
C18	C20	1.388068
C19	C20	1.385436
C19	H43	1.081610
C20	H44	1.081939
C21	C23	1.389664
C21	C22	1.387328
C22	C24	1.386018
C22	H45	1.082054
C23	C25	1.386335
C23	H46	1.082367
C24	C26	1.386841
C24	H47	1.081980
C25	H48	1.081867
C25	C26	1.387135
C26	H49	1.081516

Total SCF energy

	Value	Units
Total Energy	-1132.67514468	Eh
Nuclear Repulsion	2269.67797333	Eh
Electronic Energy	-3402.35311801	Eh
One Electron Energy	-6047.87233226	Eh
Two Electron Energy	2645.51921425	Eh
Potential Energy	-2260.40180819	Eh
Kinetic Energy	1127.72666351	Eh
Virial Ratio	2.00438801
Dispersion correction	-0.024810715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.00971	-30.56819	1.44152
y	2.72026	-3.43363	-0.71337
z	7.79682	-7.06841	0.72842
μ [Debye]			4.48788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67514468	Eh
Final Single Point Energy	-1132.69995539
Nuclear Repulsion	2269.67797333	Eh
Dispersion correction	-0.024810715	Eh

Report data

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