Fenpropathrin_CONF359_water

Title:	Fenpropathrin_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419606
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_CONF359_water
O	0.404359	1.243872	-0.488540
O	1.268690	3.183019	0.188563
O	-2.788956	-2.829390	-0.474190
N	-0.993823	1.866040	2.530351
C	3.710615	2.239678	-1.627970
C	4.065132	1.872179	-0.224194
C	2.690909	1.486671	-0.767476
C	3.464353	3.678290	-2.017713
C	4.292453	1.457311	-2.784631
C	4.998120	0.709591	0.040359
C	4.222752	2.933357	0.841577
C	1.441729	2.094561	-0.305295
C	-0.874666	1.702892	-0.080551
C	-1.919117	0.733566	-0.571263
C	-0.922902	1.804817	1.383493
C	-1.832909	-0.615772	-0.241019
C	-2.962654	1.211038	-1.348869
C	-2.814183	-1.483055	-0.698251
C	-3.934290	0.328404	-1.801304
C	-3.867377	-1.014202	-1.477493
C	-2.200821	-3.356988	0.649943
C	-1.406709	-4.480485	0.475063
C	-2.447708	-2.847574	1.918454
C	-0.856934	-5.105582	1.585246
C	-1.881302	-3.476208	3.018062
C	-1.087795	-4.604965	2.858934
H	2.581126	0.439195	-1.024900
H	2.798326	3.723010	-2.881336
H	3.028396	4.295557	-1.238375
H	4.408031	4.142103	-2.311107
H	3.673025	1.582186	-3.674437
H	5.291240	1.826803	-3.026078
H	4.370228	0.389556	-2.591299
H	4.877874	0.362345	1.068004
H	4.824553	-0.144386	-0.611195
H	6.037959	1.019187	-0.081660
H	3.672147	3.850878	0.661994
H	3.916288	2.546756	1.814789
H	5.278288	3.200683	0.918320
H	-1.085147	2.696945	-0.484911
H	-1.009647	-0.978509	0.363114
H	-3.017243	2.261994	-1.600897
H	-4.752483	0.691099	-2.408539
H	-4.623769	-1.704527	-1.828149
H	-1.229509	-4.866612	-0.520659
H	-3.077364	-1.977204	2.054168
H	-0.242499	-5.985759	1.449272
H	-2.072063	-3.082723	4.007754
H	-0.656525	-5.092799	3.722672

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	1.354026
O1	C13	1.418823
O2	C12	1.207716
O3	C21	1.374022
O3	C18	1.365085
N4	C15	1.150679
C5	C6	1.493762
C5	C8	1.510678
C5	C9	1.512778
C5	C7	1.532080
C6	C11	1.512220
C6	C10	1.513957
C6	C7	1.527174
C7	H27	1.084216
C7	C12	1.464101
C8	H30	1.091664
C8	H29	1.085562
C8	H28	1.091529
C9	H32	1.091969
C9	H33	1.087900
C9	H31	1.091348
C10	H35	1.088083
C10	H34	1.091372
C10	H36	1.091789
C11	H38	1.091110
C11	H39	1.091563
C11	H37	1.085016
C13	H40	1.093595
C13	C15	1.468380
C13	C14	1.507073
C14	C17	1.386225
C14	C16	1.391835
C16	H41	1.083658
C16	C18	1.387134
C17	H42	1.082131
C17	C19	1.388458
C18	C20	1.391495
C19	C20	1.382723
C19	H43	1.081537
C20	H44	1.082422
C21	C22	1.386882
C21	C23	1.389092
C22	C24	1.387626
C22	H45	1.082569
C23	H46	1.082788
C23	C25	1.387492
C24	C26	1.387874
C24	H47	1.082003
C25	H48	1.081994
C25	C26	1.388909
C26	H49	1.081674

Solvation input


CPCM Dielectric	-0.03475860Eh
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	-1132.68533724	Eh
Nuclear Repulsion	2208.59935349	Eh
Electronic Energy	-3341.28469073	Eh
One Electron Energy	-5926.43431831	Eh
Two Electron Energy	2585.14962758	Eh
Potential Energy	-2260.33336309	Eh
Kinetic Energy	1127.64802584	Eh
Virial Ratio	2.00446710
Dispersion correction	-0.023004150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92960	-30.20977	0.71983
y	8.40593	-9.23702	-0.83109
z	-7.75315	5.72035	-2.03280
μ [Debye]			5.87433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68533724	Eh
Final Single Point Energy	-1132.70834139
CPCM Dielectric	-0.0347586	Eh
Nuclear Repulsion	2208.59935349	Eh
Dispersion correction	-0.023004150	Eh

Report data

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