Fenpropathrin_CONF23_water

Title:	Fenpropathrin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419640
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_CONF23_water
O	0.132547	1.742446	-1.370276
O	0.361362	2.224860	0.794619
O	-2.255408	-2.232324	0.733115
N	-1.517675	4.602840	-0.461852
C	3.387413	1.458840	0.439220
C	2.736598	0.117818	0.528193
C	2.162378	1.176864	-0.423665
C	3.328476	2.425807	1.599193
C	4.684197	1.617177	-0.325359
C	3.358762	-1.084770	-0.144310
C	1.973860	-0.288063	1.766904
C	0.842116	1.768924	-0.213347
C	-1.215369	2.150829	-1.328838
C	-2.144608	1.177223	-0.622910
C	-1.354362	3.515711	-0.799584
C	-1.709360	-0.094880	-0.273472
C	-3.465110	1.551411	-0.407566
C	-2.607757	-0.985372	0.303792
C	-4.347644	0.649348	0.166581
C	-3.929106	-0.620529	0.523815
C	-1.142323	-2.876431	0.247242
C	-0.922442	-3.033695	-1.115122
C	-0.280339	-3.437209	1.177847
C	0.183347	-3.755920	-1.540434
C	0.814164	-4.169172	0.738243
C	1.053643	-4.326049	-0.619696
H	2.379242	0.987982	-1.469078
H	3.376505	3.455053	1.239023
H	2.447532	2.337734	2.225797
H	4.198933	2.265296	2.238434
H	4.721988	1.033455	-1.242975
H	4.830509	2.662866	-0.601701
H	5.531244	1.319643	0.295853
H	3.843610	-0.851831	-1.089878
H	4.103549	-1.542000	0.510435
H	2.594505	-1.837884	-0.346815
H	1.479023	0.526040	2.287095
H	1.211861	-1.028528	1.515308
H	2.659294	-0.757377	2.475758
H	-1.516173	2.210801	-2.378821
H	-0.688194	-0.406137	-0.449565
H	-3.816081	2.536366	-0.689090
H	-5.376528	0.938078	0.334051
H	-4.617343	-1.324331	0.973700
H	-1.603972	-2.605292	-1.839401
H	-0.469076	-3.308433	2.236145
H	0.358239	-3.878976	-2.601146
H	1.484736	-4.609788	1.464289
H	1.911226	-4.891029	-0.959616

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	1.409032
O1	C12	1.357451
O2	C12	1.206233
O3	C18	1.365048
O3	C21	1.374738
N4	C15	1.150036
C5	C8	1.511303
C5	C9	1.513704
C5	C7	1.524727
C5	C6	1.493257
C6	C11	1.510269
C6	C10	1.511809
C6	C7	1.535363
C7	H27	1.084248
C7	C12	1.462142
C8	H28	1.091502
C8	H29	1.084644
C8	H30	1.091828
C9	H33	1.091751
C9	H32	1.091438
C9	H31	1.088200
C10	H34	1.087859
C10	H35	1.091997
C10	H36	1.091915
C11	H39	1.092039
C11	H37	1.085461
C11	H38	1.091894
C13	C14	1.519779
C13	C15	1.470487
C13	H40	1.093867
C14	C16	1.389170
C14	C17	1.389286
C16	C18	1.390441
C16	H41	1.081975
C17	C19	1.386445
C17	H42	1.082854
C18	C20	1.388338
C19	H43	1.081672
C19	C20	1.383972
C20	H44	1.082314
C21	C22	1.388926
C21	C23	1.386908
C22	H45	1.082863
C22	C24	1.387540
C23	C25	1.388149
C23	H46	1.082682
C24	H47	1.082054
C24	C26	1.389324
C25	H48	1.082105
C25	C26	1.387789
C26	H49	1.081756

Solvation input


CPCM Dielectric	-0.03716304Eh
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	-1132.68277373	Eh
Nuclear Repulsion	2346.32361349	Eh
Electronic Energy	-3479.00638721	Eh
One Electron Energy	-6201.70268508	Eh
Two Electron Energy	2722.69629787	Eh
Potential Energy	-2260.32391335	Eh
Kinetic Energy	1127.64113963	Eh
Virial Ratio	2.00447096
Dispersion correction	-0.028068917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.41694	-26.13383	1.28311
y	-6.33501	3.85787	-2.47713
z	4.09967	-5.61009	-1.51042
μ [Debye]			8.06353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68277373	Eh
Final Single Point Energy	-1132.71084264
CPCM Dielectric	-0.03716304	Eh
Nuclear Repulsion	2346.32361349	Eh
Dispersion correction	-0.028068917	Eh

Report data

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