Fenpropathrin_CONF698_water

Title:	Fenpropathrin_CONF698_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459652
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_CONF698_water
O	0.391809	1.907368	0.523105
O	0.475557	3.242085	-1.260322
O	-2.617610	-2.309448	-0.704420
N	-1.574803	1.721789	3.155993
C	3.348994	1.392716	0.366120
C	2.953895	0.727539	-0.916965
C	2.459688	2.145212	-0.611072
C	2.861149	0.871512	1.700329
C	4.747907	1.957746	0.506457
C	3.945717	0.600568	-2.050875
C	1.976599	-0.424702	-0.921060
C	1.034960	2.487736	-0.497796
C	-1.006710	2.148924	0.640531
C	-1.814314	1.243619	-0.257104
C	-1.310441	1.907753	2.052245
C	-1.799317	-0.131342	-0.038568
C	-2.545277	1.788508	-1.301339
C	-2.532834	-0.957639	-0.876867
C	-3.276180	0.947218	-2.130364
C	-3.269778	-0.421201	-1.928422
C	-1.628175	-2.963887	-0.001912
C	-0.328113	-2.994937	-0.485785
C	-1.975050	-3.627551	1.163753
C	0.637905	-3.697840	0.218637
C	-1.000523	-4.336358	1.854391
C	0.306408	-4.369251	1.388810
H	2.970341	2.909264	-1.188100
H	1.929066	0.316967	1.668290
H	3.618722	0.200226	2.110124
H	2.738463	1.689415	2.412220
H	5.460658	1.165079	0.742428
H	5.101580	2.470429	-0.385952
H	4.777506	2.679369	1.325071
H	4.590837	1.469782	-2.159740
H	4.582951	-0.273680	-1.902015
H	3.420290	0.464702	-2.997967
H	1.256797	-0.417218	-0.108115
H	1.414428	-0.439515	-1.856915
H	2.525424	-1.366574	-0.856597
H	-1.246858	3.196272	0.434539
H	-1.234043	-0.545160	0.788637
H	-2.551343	2.857963	-1.464935
H	-3.849686	1.361408	-2.948532
H	-3.838755	-1.076451	-2.575596
H	-0.072363	-2.478826	-1.402896
H	-2.995043	-3.595355	1.524771
H	1.653905	-3.721939	-0.152950
H	-1.267336	-4.859694	2.763069
H	1.063402	-4.918416	1.932467

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	1.424076
O1	C12	1.338921
O2	C12	1.209719
O3	C21	1.378691
O3	C18	1.365398
N4	C15	1.150100
C5	C6	1.498289
C5	C9	1.515226
C5	C8	1.513195
C5	C7	1.520533
C6	C7	1.532191
C6	C11	1.510888
C6	C10	1.511815
C7	H27	1.085128
C7	C12	1.469695
C8	H30	1.091241
C8	H28	1.085046
C8	H29	1.092004
C9	H33	1.091671
C9	H31	1.091795
C9	H32	1.088266
C10	H36	1.091566
C10	H35	1.092033
C10	H34	1.087917
C11	H38	1.091824
C11	H39	1.092011
C11	H37	1.085841
C13	H40	1.094094
C13	C15	1.464019
C13	C14	1.509155
C14	C16	1.392300
C14	C17	1.386231
C16	H41	1.083996
C16	C18	1.386924
C17	H42	1.081912
C17	C19	1.388982
C18	C20	1.391625
C19	C20	1.383254
C19	H43	1.081601
C20	H44	1.082553
C21	C22	1.387537
C21	C23	1.385477
C22	H45	1.082992
C22	C24	1.386894
C23	H46	1.082477
C23	C25	1.388917
C24	H47	1.082088
C24	C26	1.389240
C25	H48	1.082019
C25	C26	1.387774
C26	H49	1.081751

Solvation input


CPCM Dielectric	-0.03441318Eh
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	-1132.68134430	Eh
Nuclear Repulsion	2333.07734463	Eh
Electronic Energy	-3465.75868894	Eh
One Electron Energy	-6174.72556885	Eh
Two Electron Energy	2708.96687991	Eh
Potential Energy	-2260.34204302	Eh
Kinetic Energy	1127.66069872	Eh
Virial Ratio	2.00445227
Dispersion correction	-0.028077336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.05226	-26.60578	1.44647
y	-2.56212	1.75203	-0.81010
z	-3.49607	2.51463	-0.98143
μ [Debye]			4.89701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6813443	Eh
Final Single Point Energy	-1132.70942164
CPCM Dielectric	-0.03441318	Eh
Nuclear Repulsion	2333.07734463	Eh
Dispersion correction	-0.028077336	Eh

Report data

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