Fenpropathrin_CONF150_water

Title:	Fenpropathrin_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419669
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_CONF150_water
O	0.036210	2.611087	0.165120
O	0.743991	0.642025	0.937615
O	-2.847008	-2.191754	-0.521395
N	-1.361978	1.801028	3.191257
C	3.597737	1.671024	0.086916
C	3.073001	0.975057	-1.125714
C	2.192890	2.007225	-0.415345
C	3.799112	0.927936	1.387107
C	4.617430	2.778815	-0.066700
C	3.553961	1.383210	-2.500924
C	2.728976	-0.496666	-1.092216
C	0.969255	1.640706	0.297892
C	-1.280514	2.350668	0.635678
C	-1.999958	1.357608	-0.245912
C	-1.295873	2.000205	2.059754
C	-2.130915	0.019841	0.096073
C	-2.483166	1.818643	-1.466685
C	-2.705521	-0.860486	-0.811149
C	-3.085355	0.933875	-2.346503
C	-3.187382	-0.412960	-2.031308
C	-1.815928	-2.850257	0.107163
C	-0.485781	-2.630046	-0.231107
C	-2.158379	-3.790077	1.067534
C	0.504111	-3.360391	0.410106
C	-1.157304	-4.520547	1.692794
C	0.175924	-4.306646	1.372372
H	2.116878	2.958775	-0.929102
H	3.130614	0.087546	1.544177
H	4.820052	0.542602	1.424612
H	3.677816	1.607500	2.232594
H	4.634698	3.401502	0.829444
H	5.617444	2.359877	-0.195135
H	4.418913	3.434653	-0.911730
H	4.513058	0.911785	-2.724447
H	2.841924	1.053709	-3.259594
H	3.675503	2.458138	-2.616752
H	1.891139	-0.708773	-1.759709
H	3.585677	-1.067410	-1.456129
H	2.477841	-0.886244	-0.111102
H	-1.785111	3.317058	0.563618
H	-1.783501	-0.344408	1.054360
H	-2.391448	2.865390	-1.727097
H	-3.468458	1.290896	-3.292712
H	-3.639527	-1.110587	-2.724495
H	-0.215521	-1.904255	-0.987931
H	-3.198445	-3.950028	1.320697
H	1.539806	-3.188556	0.146577
H	-1.425248	-5.254502	2.441171
H	0.953375	-4.872758	1.867474

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	1.422324
O1	C12	1.352716
O2	C12	1.207209
O3	C21	1.375441
O3	C18	1.369763
N4	C15	1.150800
C5	C9	1.513464
C5	C7	1.529344
C5	C6	1.493382
C5	C8	1.511036
C6	C11	1.511768
C6	C10	1.512982
C6	C7	1.531205
C7	H27	1.084053
C7	C12	1.462985
C8	H28	1.085272
C8	H29	1.091883
C8	H30	1.091498
C9	H32	1.091802
C9	H31	1.091380
C9	H33	1.087938
C10	H35	1.091397
C10	H36	1.087961
C10	H34	1.091820
C11	H37	1.092020
C11	H39	1.085092
C11	H38	1.091842
C13	C15	1.466647
C13	H40	1.092575
C13	C14	1.510288
C14	C16	1.386984
C14	C17	1.391521
C16	H41	1.082445
C16	C18	1.388596
C17	H42	1.082546
C17	C19	1.385469
C18	C20	1.386094
C19	H43	1.081454
C19	C20	1.386983
C20	H44	1.082417
C21	C23	1.386668
C21	C22	1.390040
C22	C24	1.387243
C22	H45	1.082865
C23	H46	1.082318
C23	C25	1.388052
C24	H47	1.082423
C24	C26	1.388906
C25	H48	1.081921
C25	C26	1.387775
C26	H49	1.081683

Solvation input


CPCM Dielectric	-0.03678715Eh
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	-1132.68284772	Eh
Nuclear Repulsion	2328.45069536	Eh
Electronic Energy	-3461.13354308	Eh
One Electron Energy	-6166.77930532	Eh
Two Electron Energy	2705.64576224	Eh
Potential Energy	-2260.34378538	Eh
Kinetic Energy	1127.66093766	Eh
Virial Ratio	2.00445339
Dispersion correction	-0.026808059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14323	-29.02388	1.11934
y	2.54252	-1.47367	1.06886
z	-9.11620	6.51732	-2.59888
μ [Debye]			7.68849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68284772	Eh
Final Single Point Energy	-1132.70965578
CPCM Dielectric	-0.03678715	Eh
Nuclear Repulsion	2328.45069536	Eh
Dispersion correction	-0.026808059	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License