Fenpropathrin_CONF209_gas

Title:	Fenpropathrin_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413023
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_CONF209_gas
O	0.328374	2.571327	0.725255
O	0.669022	2.711893	-1.478053
O	-0.669205	-2.290698	0.434797
N	-2.257100	3.068237	2.739530
C	3.291636	1.136305	-0.559463
C	3.726887	2.539368	-0.859093
C	2.514336	2.319080	0.024301
C	2.668500	0.279034	-1.638405
C	4.052582	0.287699	0.435607
C	4.943175	3.111622	-0.160647
C	3.598361	3.109490	-2.255097
C	1.120246	2.565772	-0.376337
C	-1.062923	2.539003	0.476044
C	-1.516533	1.189695	-0.038293
C	-1.710670	2.840399	1.755208
C	-0.929410	0.032917	0.452816
C	-2.527721	1.115277	-0.982545
C	-1.341853	-1.201639	-0.025683
C	-2.947693	-0.125263	-1.436502
C	-2.358501	-1.288760	-0.970659
C	-1.323554	-3.481352	0.586961
C	-0.719078	-4.618342	0.073959
C	-2.524302	-3.567815	1.280141
C	-1.319250	-5.854136	0.263535
C	-3.117863	-4.807838	1.454001
C	-2.520579	-5.954103	0.948485
H	2.678682	2.476958	1.084941
H	2.034006	-0.488495	-1.190827
H	2.057504	0.824497	-2.350644
H	3.454920	-0.231781	-2.197399
H	3.403473	-0.492840	0.836041
H	4.898139	-0.205491	-0.048164
H	4.438805	0.850648	1.282526
H	5.858713	2.797681	-0.665579
H	4.910575	4.201975	-0.186365
H	5.025853	2.819185	0.884328
H	4.507563	2.888959	-2.817889
H	2.754182	2.734011	-2.821932
H	3.498472	4.194999	-2.209849
H	-1.353453	3.316428	-0.239047
H	-0.145003	0.073409	1.198189
H	-2.977990	2.018802	-1.372863
H	-3.731644	-0.188643	-2.179082
H	-2.680156	-2.250518	-1.348016
H	0.216965	-4.530333	-0.461697
H	-2.987414	-2.677437	1.686395
H	-0.844764	-6.742042	-0.132902
H	-4.051342	-4.876916	1.996605
H	-2.987110	-6.919127	1.092032

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	1.356686
O1	C13	1.413810
O2	C12	1.199472
O3	C21	1.367108
O3	C18	1.360348
N4	C15	1.148645
C5	C6	1.499269
C5	C8	1.512391
C5	C7	1.530991
C5	C9	1.513055
C6	C11	1.513402
C6	C10	1.514813
C6	C7	1.516309
C7	H27	1.084847
C7	C12	1.471345
C8	H30	1.091725
C8	H28	1.091792
C8	H29	1.085417
C9	H32	1.091896
C9	H31	1.091298
C9	H33	1.087820
C10	H34	1.091662
C10	H35	1.091143
C10	H36	1.088268
C11	H39	1.091034
C11	H37	1.091795
C11	H38	1.083939
C13	C14	1.513584
C13	C15	1.465154
C13	H40	1.095515
C14	C16	1.387097
C14	C17	1.385515
C16	H41	1.082827
C16	C18	1.386795
C17	C19	1.386143
C17	H42	1.082334
C18	C20	1.390735
C19	C20	1.384876
C19	H43	1.081675
C20	H44	1.082053
C21	C22	1.386113
C21	C23	1.389162
C22	C24	1.386843
C22	H45	1.082058
C23	H46	1.082723
C23	C25	1.385712
C24	C26	1.386485
C24	H47	1.081978
C25	C26	1.387883
C25	H48	1.081931
C26	H49	1.081447

Total SCF energy

	Value	Units
Total Energy	-1132.67366700	Eh
Nuclear Repulsion	2246.56501831	Eh
Electronic Energy	-3379.23868531	Eh
One Electron Energy	-6001.65932381	Eh
Two Electron Energy	2622.42063850	Eh
Potential Energy	-2260.39767520	Eh
Kinetic Energy	1127.72400820	Eh
Virial Ratio	2.00438907
Dispersion correction	-0.024858900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.13099	-25.40176	0.72922
y	-0.09424	-0.96911	-1.06335
z	-9.79528	8.80591	-0.98938
μ [Debye]			4.13099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.673667	Eh
Final Single Point Energy	-1132.6985259
Nuclear Repulsion	2246.56501831	Eh
Dispersion correction	-0.024858900	Eh

Report data

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