Fenpropathrin_CONF464_gas

Title:	Fenpropathrin_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459401
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF464_gas
O	0.787227	2.014547	0.152415
O	1.628577	2.323277	-1.900424
O	-1.925199	-3.015465	-0.543955
N	-2.199615	3.509639	-0.094968
C	4.392322	2.425325	-0.401250
C	3.928934	3.847933	-0.389827
C	2.971623	2.746724	0.053783
C	4.643458	1.708094	-1.708572
C	5.325853	1.919649	0.678620
C	4.393118	4.789828	0.701070
C	3.704132	4.594903	-1.684799
C	1.774172	2.359224	-0.709250
C	-0.450729	1.584661	-0.386066
C	-0.899500	0.337606	0.333718
C	-1.425404	2.670054	-0.221080
C	-1.235003	-0.785499	-0.403282
C	-0.978757	0.315357	1.721759
C	-1.648137	-1.944195	0.244813
C	-1.380174	-0.846126	2.356610
C	-1.714239	-1.981089	1.630955
C	-2.828306	-3.952607	-0.122303
C	-4.103311	-3.592811	0.295725
C	-2.449852	-5.284794	-0.174296
C	-4.996823	-4.582316	0.673313
C	-3.357412	-6.265985	0.197254
C	-4.628868	-5.919987	0.628560
H	2.819167	2.687369	1.125686
H	5.673248	1.884930	-2.025303
H	4.524111	0.631271	-1.576214
H	3.989659	2.007460	-2.520382
H	6.362314	2.159436	0.433387
H	5.116350	2.331293	1.663744
H	5.250855	0.834191	0.761553
H	5.375035	5.201201	0.458985
H	3.699646	5.627035	0.794115
H	4.463749	4.322091	1.681099
H	2.986467	5.402777	-1.532578
H	4.642508	5.049757	-2.007884
H	3.331268	3.984293	-2.499580
H	-0.356823	1.386422	-1.457826
H	-1.178660	-0.778044	-1.485125
H	-0.728392	1.193641	2.301731
H	-1.435228	-0.876544	3.436521
H	-2.021072	-2.881869	2.145962
H	-4.397162	-2.550920	0.323004
H	-1.453991	-5.544747	-0.508662
H	-5.990480	-4.303469	0.998536
H	-3.062892	-7.306250	0.154566
H	-5.331900	-6.687435	0.922455

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	1.416792
O1	C12	1.354743
O2	C12	1.200577
O3	C21	1.368074
O3	C18	1.358874
N4	C15	1.149004
C5	C7	1.526020
C5	C6	1.496219
C5	C9	1.514367
C5	C8	1.512144
C6	C7	1.525089
C6	C11	1.511771
C6	C10	1.514163
C7	H27	1.084316
C7	C12	1.471824
C8	H29	1.091472
C8	H28	1.091814
C8	H30	1.084485
C9	H33	1.091202
C9	H31	1.091736
C9	H32	1.088031
C10	H34	1.091785
C10	H36	1.088220
C10	H35	1.091090
C11	H38	1.091708
C11	H37	1.091272
C11	H39	1.084316
C13	H40	1.093977
C13	C14	1.508188
C13	C15	1.468090
C14	C17	1.390480
C14	C16	1.384592
C16	H41	1.083335
C16	C18	1.390426
C17	C19	1.383190
C17	H42	1.081865
C18	C20	1.388208
C19	H43	1.081741
C19	C20	1.387918
C20	H44	1.082027
C21	C22	1.389186
C21	C23	1.385876
C22	H45	1.082880
C22	C24	1.385661
C23	H46	1.082181
C23	C25	1.387246
C24	C26	1.388077
C24	H47	1.082072
C25	H48	1.081996
C25	C26	1.386485
C26	H49	1.081483

Total SCF energy

	Value	Units
Total Energy	-1132.67498508	Eh
Nuclear Repulsion	2148.06795722	Eh
Electronic Energy	-3280.74294229	Eh
One Electron Energy	-5804.64974708	Eh
Two Electron Energy	2523.90680479	Eh
Potential Energy	-2260.39375229	Eh
Kinetic Energy	1127.71876721	Eh
Virial Ratio	2.00439491
Dispersion correction	-0.022509483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.40058	-29.37964	1.02094
y	12.10318	-13.39111	-1.28793
z	1.24333	-0.36966	0.87367
μ [Debye]			4.73101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67498508	Eh
Final Single Point Energy	-1132.69749456
Nuclear Repulsion	2148.06795722	Eh
Dispersion correction	-0.022509483	Eh

Report data

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