Fenpropathrin_CONF144_water

Title:	Fenpropathrin_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459509
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_CONF144_water
O	0.134498	2.607978	0.442719
O	0.999516	0.557588	0.571599
O	-2.947216	-2.236598	-0.667324
N	-0.949870	1.074598	3.275933
C	3.752053	1.900320	-0.062911
C	3.149118	1.783776	-1.424306
C	2.320828	2.385945	-0.282601
C	4.045452	0.671496	0.767157
C	4.763093	2.991040	0.220517
C	3.550883	2.751337	-2.516323
C	2.788501	0.435448	-2.002553
C	1.142139	1.718162	0.273549
C	-1.119096	2.100328	0.876230
C	-1.758897	1.191218	-0.150888
C	-1.001777	1.494902	2.206482
C	-2.065501	-0.132331	0.123269
C	-2.017553	1.726875	-1.408366
C	-2.603238	-0.929536	-0.879179
C	-2.570851	0.923920	-2.392574
C	-2.856147	-0.409306	-2.139280
C	-2.194384	-3.038477	0.155353
C	-0.808215	-2.955099	0.224561
C	-2.884015	-3.997720	0.884553
C	-0.119355	-3.836335	1.046332
C	-2.179529	-4.880888	1.689931
C	-0.796334	-4.801323	1.780335
H	2.210162	3.463230	-0.336513
H	3.413668	-0.186095	0.559557
H	5.078385	0.362912	0.589954
H	3.955513	0.900380	1.830737
H	4.515883	3.943970	-0.243019
H	4.836429	3.163264	1.295642
H	5.752456	2.694231	-0.132476
H	3.696421	3.770002	-2.163157
H	4.480349	2.425291	-2.987800
H	2.783764	2.783018	-3.292128
H	3.639266	0.046146	-2.565444
H	2.513597	-0.317641	-1.270576
H	1.955866	0.534821	-2.701720
H	-1.740302	2.990192	1.002504
H	-1.879391	-0.549475	1.104998
H	-1.789202	2.763513	-1.620347
H	-2.774695	1.335568	-3.371837
H	-3.276996	-1.041492	-2.910545
H	-0.261566	-2.215177	-0.346770
H	-3.963431	-4.053697	0.816203
H	0.959191	-3.766786	1.105102
H	-2.720592	-5.629074	2.254511
H	-0.250025	-5.485755	2.415452

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	1.354892
O1	C13	1.420260
O2	C12	1.206693
O3	C21	1.373522
O3	C18	1.368070
N4	C15	1.150250
C5	C7	1.527253
C5	C9	1.514002
C5	C6	1.493489
C5	C8	1.511656
C6	C11	1.510762
C6	C7	1.533676
C6	C10	1.513305
C7	H27	1.084295
C7	C12	1.464426
C8	H28	1.085224
C8	H30	1.091641
C8	H29	1.092509
C9	H32	1.091299
C9	H33	1.091576
C9	H31	1.088142
C10	H34	1.087927
C10	H35	1.092018
C10	H36	1.091489
C11	H37	1.091881
C11	H39	1.091783
C11	H38	1.085590
C13	C14	1.513538
C13	C15	1.466245
C13	H40	1.092566
C14	C16	1.385983
C14	C17	1.391072
C16	H41	1.082792
C16	C18	1.389100
C17	C19	1.385475
C17	H42	1.082450
C18	C20	1.386527
C19	H43	1.081648
C19	C20	1.386738
C20	H44	1.082415
C21	C22	1.390398
C21	C23	1.388334
C22	C24	1.387953
C22	H45	1.082926
C23	H46	1.083025
C23	C25	1.387415
C24	H47	1.082383
C24	C26	1.388619
C25	C26	1.388428
C25	H48	1.082258
C26	H49	1.081792

Solvation input


CPCM Dielectric	-0.03501951Eh
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	-1132.68268080	Eh
Nuclear Repulsion	2292.54905578	Eh
Electronic Energy	-3425.23173658	Eh
One Electron Energy	-6095.08637589	Eh
Two Electron Energy	2669.85463932	Eh
Potential Energy	-2260.32458959	Eh
Kinetic Energy	1127.64190879	Eh
Virial Ratio	2.00447019
Dispersion correction	-0.025284539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45503	-28.61386	0.84117
y	7.27483	-5.67245	1.60238
z	-10.52767	8.38850	-2.13916
μ [Debye]			7.12212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6826808	Eh
Final Single Point Energy	-1132.70796533
CPCM Dielectric	-0.03501951	Eh
Nuclear Repulsion	2292.54905578	Eh
Dispersion correction	-0.025284539	Eh

Report data

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