Fenpropathrin_CONF601_water

Title:	Fenpropathrin_CONF601_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459619
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_CONF601_water
O	0.175611	2.456413	0.409398
O	1.221605	0.493049	0.546909
O	-2.446080	-2.406567	-1.104036
N	-0.670637	0.678609	3.230556
C	3.801379	2.190210	-0.115435
C	3.289766	1.759627	-1.450532
C	2.321372	2.391659	-0.449024
C	4.234387	1.176776	0.918638
C	4.610672	3.462507	0.010738
C	3.578467	2.594866	-2.679195
C	3.191476	0.294859	-1.809861
C	1.240549	1.649460	0.201484
C	-1.013126	1.884481	0.935964
C	-1.756115	1.050537	-0.082457
C	-0.776860	1.181632	2.201372
C	-1.737950	-0.338749	-0.059801
C	-2.452961	1.730106	-1.074191
C	-2.433498	-1.043135	-1.034251
C	-3.130168	1.012770	-2.048638
C	-3.128534	-0.371793	-2.032967
C	-2.082255	-3.157004	-0.007779
C	-1.020580	-4.036213	-0.147525
C	-2.794468	-3.075266	1.181513
C	-0.668969	-4.850219	0.921227
C	-2.425124	-3.885275	2.245225
C	-1.364000	-4.773698	2.119911
H	2.052573	3.417407	-0.674863
H	3.728963	0.217730	0.865411
H	5.303451	0.985750	0.805270
H	4.081870	1.573998	1.923788
H	5.656893	3.274042	-0.238861
H	4.254891	4.268224	-0.627962
H	4.579502	3.825962	1.039423
H	2.864986	2.356237	-3.469910
H	3.515517	3.666409	-2.500746
H	4.577581	2.376605	-3.061958
H	3.045098	-0.375540	-0.969332
H	2.370512	0.130043	-2.509883
H	4.111683	-0.010615	-2.312078
H	-1.629787	2.749292	1.191783
H	-1.189838	-0.866590	0.709307
H	-2.473835	2.812467	-1.081665
H	-3.677115	1.535983	-2.821399
H	-3.664541	-0.933042	-2.787615
H	-0.479979	-4.088984	-1.084033
H	-3.627587	-2.389994	1.278562
H	0.155926	-5.542168	0.813332
H	-2.975109	-3.824063	3.175056
H	-1.083634	-5.405747	2.951824

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	1.352218
O1	C13	1.420378
O2	C12	1.207048
O3	C21	1.377426
O3	C18	1.365275
N4	C15	1.150450
C5	C7	1.530452
C5	C9	1.513147
C5	C6	1.493196
C5	C8	1.511242
C6	C11	1.511398
C6	C10	1.513468
C6	C7	1.529794
C7	H27	1.084166
C7	C12	1.463625
C8	H30	1.091500
C8	H29	1.091898
C8	H28	1.085383
C9	H32	1.087979
C9	H33	1.091450
C9	H31	1.091969
C10	H35	1.088123
C10	H36	1.091959
C10	H34	1.091434
C11	H39	1.091933
C11	H38	1.091411
C11	H37	1.085058
C13	C14	1.511515
C13	C15	1.466655
C13	H40	1.092526
C14	C16	1.389589
C14	C17	1.389584
C16	H41	1.081929
C16	C18	1.389064
C17	H42	1.082588
C17	C19	1.386624
C18	C20	1.389679
C19	C20	1.384653
C19	H43	1.081694
C20	H44	1.082496
C21	C23	1.388648
C21	C22	1.385529
C22	H45	1.082627
C22	C24	1.388693
C23	C25	1.387088
C23	H46	1.083099
C24	C26	1.387720
C24	H47	1.082075
C25	C26	1.389598
C25	H48	1.082043
C26	H49	1.081744

Solvation input


CPCM Dielectric	-0.03587467Eh
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	-1132.68289358	Eh
Nuclear Repulsion	2271.78434962	Eh
Electronic Energy	-3404.46724320	Eh
One Electron Energy	-6053.85567396	Eh
Two Electron Energy	2649.38843077	Eh
Potential Energy	-2260.33601584	Eh
Kinetic Energy	1127.65312225	Eh
Virial Ratio	2.00446039
Dispersion correction	-0.024405082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.81883	-27.55137	0.26746
y	9.77089	-8.12016	1.65072
z	-9.18264	7.42182	-1.76082
μ [Debye]			6.17239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68289358	Eh
Final Single Point Energy	-1132.70729866
CPCM Dielectric	-0.03587467	Eh
Nuclear Repulsion	2271.78434962	Eh
Dispersion correction	-0.024405082	Eh

Report data

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