Fenpropathrin_CONF194_water

Title:	Fenpropathrin_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412837
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_CONF194_water
O	0.083533	2.545465	0.620246
O	1.143205	0.587341	0.522824
O	-2.856085	-2.362680	-0.943981
N	-0.851649	0.600405	3.238149
C	3.752855	2.243602	0.062743
C	3.150385	2.233126	-1.303891
C	2.282712	2.619762	-0.099634
C	4.165871	0.959551	0.744761
C	4.664987	3.381496	0.470324
C	3.456469	3.352219	-2.274129
C	2.899432	0.937571	-2.038707
C	1.174589	1.782977	0.362402
C	-1.112947	1.864929	0.963258
C	-1.641064	1.009142	-0.170128
C	-0.945887	1.128271	2.220453
C	-2.001455	-0.316611	0.017821
C	-1.765969	1.600399	-1.422770
C	-2.458910	-1.060086	-1.063328
C	-2.234465	0.848143	-2.488415
C	-2.572752	-0.485542	-2.320703
C	-2.278770	-3.189546	-0.009770
C	-3.126162	-4.035508	0.689976
C	-0.904171	-3.233730	0.189484
C	-2.590984	-4.940402	1.596276
C	-0.385191	-4.133145	1.109532
C	-1.221288	-4.988858	1.814951
H	2.072466	3.680785	-0.024981
H	4.044776	1.046149	1.825784
H	3.629395	0.073137	0.422541
H	5.226137	0.783496	0.551994
H	4.312511	4.358716	0.146706
H	4.756922	3.415102	1.557233
H	5.666063	3.233287	0.060818
H	2.676815	3.414928	-3.035404
H	3.529260	4.329853	-1.802460
H	4.400347	3.158572	-2.788011
H	2.043572	1.043631	-2.708074
H	3.767321	0.700813	-2.657231
H	2.712646	0.078045	-1.402726
H	-1.828610	2.664005	1.172134
H	-1.922261	-0.775964	0.995047
H	-1.499113	2.638437	-1.572177
H	-2.330012	1.302300	-3.465465
H	-2.927551	-1.076038	-3.155543
H	-4.194477	-3.990370	0.520611
H	-0.240912	-2.578281	-0.360889
H	-3.252640	-5.604262	2.136991
H	0.684534	-4.166370	1.268700
H	-0.806824	-5.690574	2.526221

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	1.355830
O1	C13	1.418574
O2	C12	1.206758
O3	C18	1.367020
O3	C21	1.374682
N4	C15	1.150317
C5	C9	1.514236
C5	C7	1.526166
C5	C6	1.493576
C5	C8	1.511462
C6	C11	1.510429
C6	C10	1.512421
C6	C7	1.533812
C7	H27	1.084226
C7	C12	1.463429
C8	H29	1.085063
C8	H28	1.091226
C8	H30	1.091933
C9	H32	1.091308
C9	H33	1.091702
C9	H31	1.088084
C10	H35	1.087906
C10	H36	1.092007
C10	H34	1.091482
C11	H38	1.091722
C11	H37	1.091695
C11	H39	1.085424
C13	C14	1.515204
C13	C15	1.466667
C13	H40	1.092852
C14	C16	1.386661
C14	C17	1.390790
C16	H41	1.082704
C16	C18	1.389569
C17	C19	1.385993
C17	H42	1.082154
C18	C20	1.387102
C19	H43	1.081672
C19	C20	1.386103
C20	H44	1.082370
C21	C22	1.386856
C21	C23	1.389668
C22	C24	1.388030
C22	H45	1.082598
C23	H46	1.082791
C23	C25	1.387363
C24	C26	1.387888
C24	H47	1.082068
C25	C26	1.388855
C25	H48	1.082012
C26	H49	1.081707

Solvation input


CPCM Dielectric	-0.03551523Eh
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	-1132.68286595	Eh
Nuclear Repulsion	2280.11050767	Eh
Electronic Energy	-3412.79337363	Eh
One Electron Energy	-6070.26252804	Eh
Two Electron Energy	2657.46915442	Eh
Potential Energy	-2260.33350402	Eh
Kinetic Energy	1127.65063807	Eh
Virial Ratio	2.00446258
Dispersion correction	-0.025037710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.82391	-28.16012	0.66379
y	11.07623	-9.25772	1.81850
z	-9.36337	7.52019	-1.84318
μ [Debye]			6.79420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68286595	Eh
Final Single Point Energy	-1132.70790366
CPCM Dielectric	-0.03551523	Eh
Nuclear Repulsion	2280.11050767	Eh
Dispersion correction	-0.025037710	Eh

Report data

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