Fenpropathrin_CONF16_water

Title:	Fenpropathrin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412848
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_CONF16_water
O	-0.003947	2.128761	0.425267
O	0.990742	1.533331	-1.490944
O	-2.377347	-2.266225	0.757176
N	-2.090483	4.660518	0.711380
C	3.016319	0.121461	0.472004
C	3.639447	1.445252	0.164841
C	2.177982	1.397160	0.600520
C	2.706852	-0.878978	-0.616742
C	3.334296	-0.583553	1.771464
C	4.578780	2.082154	1.166571
C	4.024276	1.831841	-1.244815
C	1.055802	1.675706	-0.295887
C	-1.207186	2.402017	-0.263874
C	-2.219162	1.281861	-0.109171
C	-1.709312	3.659167	0.293872
C	-1.803013	0.011271	0.258090
C	-3.561139	1.527190	-0.380987
C	-2.739816	-1.011232	0.345604
C	-4.483545	0.498783	-0.273469
C	-4.080241	-0.778919	0.084374
C	-1.262046	-2.860938	0.217545
C	-0.970312	-2.785969	-1.138938
C	-0.464301	-3.603943	1.075977
C	0.130364	-3.473136	-1.631363
C	0.628497	-4.291552	0.567242
C	0.931355	-4.229439	-0.786069
H	1.995458	1.712522	1.621510
H	3.533210	-1.587253	-0.701786
H	1.814707	-1.451730	-0.355071
H	2.545060	-0.452244	-1.601768
H	3.405895	0.087808	2.624525
H	2.558533	-1.317396	1.998552
H	4.280172	-1.122517	1.687783
H	5.581069	1.659762	1.072952
H	4.655853	3.154156	0.975186
H	4.259569	1.961210	2.199787
H	3.493264	1.302981	-2.029724
H	3.870676	2.900902	-1.401830
H	5.088569	1.635143	-1.386723
H	-1.020502	2.575871	-1.329383
H	-0.768277	-0.202242	0.492532
H	-3.894425	2.515817	-0.671343
H	-5.528244	0.692153	-0.476602
H	-4.797663	-1.585433	0.164921
H	-1.595007	-2.210160	-1.810379
H	-0.706219	-3.650997	2.130128
H	0.357118	-3.419196	-2.688043
H	1.246091	-4.875112	1.237333
H	1.785093	-4.764700	-1.179341

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	1.413283
O1	C12	1.359555
O2	C12	1.205265
O3	C21	1.374329
O3	C18	1.369592
N4	C15	1.149917
C5	C7	1.531905
C5	C9	1.512201
C5	C8	1.510634
C5	C6	1.495012
C6	C7	1.525781
C6	C10	1.513755
C6	C11	1.511514
C7	H27	1.084061
C7	C12	1.463018
C8	H28	1.091675
C8	H29	1.091989
C8	H30	1.085613
C9	H31	1.087918
C9	H33	1.091864
C9	H32	1.091743
C10	H35	1.091676
C10	H34	1.091679
C10	H36	1.088144
C11	H38	1.091393
C11	H39	1.091580
C11	H37	1.085241
C13	C15	1.464117
C13	C14	1.517491
C13	H40	1.095621
C14	C16	1.386528
C14	C17	1.391033
C16	H41	1.082234
C16	C18	1.389522
C17	H42	1.082945
C17	C19	1.385646
C18	C20	1.385262
C19	H43	1.081689
C19	C20	1.386805
C20	H44	1.082426
C21	C23	1.387573
C21	C22	1.389523
C22	C24	1.387865
C22	H45	1.082882
C23	H46	1.082577
C23	C25	1.387741
C24	C26	1.388561
C24	H47	1.082081
C25	C26	1.388176
C25	H48	1.082121
C26	H49	1.081682

Solvation input


CPCM Dielectric	-0.03165955Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68366851	Eh
Nuclear Repulsion	2313.94050659	Eh
Electronic Energy	-3446.62417510	Eh
One Electron Energy	-6136.50487967	Eh
Two Electron Energy	2689.88070457	Eh
Potential Energy	-2260.32344398	Eh
Kinetic Energy	1127.63977547	Eh
Virial Ratio	2.00447296
Dispersion correction	-0.026987759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04101	-28.72187	1.31914
y	-6.13743	4.50305	-1.63438
z	-0.01564	-0.15925	-0.17489
μ [Debye]			5.35706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68366851	Eh
Final Single Point Energy	-1132.71065627
CPCM Dielectric	-0.03165955	Eh
Nuclear Repulsion	2313.94050659	Eh
Dispersion correction	-0.026987759	Eh

Report data

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