Fenpropathrin_CONF437_water

Title:	Fenpropathrin_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419596
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_CONF437_water
O	0.305708	2.654211	0.056495
O	1.437281	1.289865	-1.301402
O	-1.510506	-2.667604	-0.806648
N	-2.743642	3.907062	0.066507
C	3.918087	2.013767	0.479750
C	3.902773	3.106049	-0.538305
C	2.610627	2.758416	0.203997
C	4.098739	0.571034	0.066073
C	4.524762	2.260507	1.844730
C	4.494183	4.459163	-0.207101
C	4.060124	2.797210	-2.009184
C	1.452310	2.138695	-0.443566
C	-0.911384	2.116014	-0.449965
C	-1.252786	0.793845	0.193949
C	-1.928275	3.125230	-0.149448
C	-1.284845	-0.352949	-0.582242
C	-1.501511	0.727987	1.560754
C	-1.558358	-1.578123	0.013405
C	-1.779887	-0.498961	2.138943
C	-1.807007	-1.659174	1.376855
C	-2.201929	-3.809554	-0.470341
C	-3.579941	-3.784157	-0.302838
C	-1.490185	-4.993653	-0.366916
C	-4.248013	-4.968348	-0.029474
C	-2.172597	-6.173607	-0.101279
C	-3.549359	-6.164996	0.071675
H	2.335163	3.473043	0.971178
H	3.751972	0.332175	-0.933667
H	5.161075	0.320757	0.108010
H	3.584382	-0.093060	0.763022
H	4.155210	1.522050	2.558429
H	5.611257	2.160640	1.802565
H	4.294330	3.243875	2.249022
H	4.074306	5.222937	-0.863863
H	4.308654	4.775659	0.817268
H	5.574819	4.450625	-0.363874
H	5.121343	2.804828	-2.265827
H	3.657297	1.839887	-2.322354
H	3.576788	3.569196	-2.610619
H	-0.877681	2.012577	-1.538904
H	-1.093869	-0.302517	-1.646870
H	-1.482409	1.621799	2.171596
H	-1.974907	-0.560810	3.200798
H	-2.014452	-2.608185	1.853599
H	-4.127712	-2.854291	-0.391072
H	-0.415844	-4.994056	-0.499627
H	-5.322351	-4.954404	0.097643
H	-1.620819	-7.101051	-0.024199
H	-4.077100	-7.086010	0.280110

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	1.352965
O1	C13	1.423893
O2	C12	1.206905
O3	C21	1.376669
O3	C18	1.364458
N4	C15	1.150096
C5	C9	1.513970
C5	C8	1.511702
C5	C7	1.529704
C5	C6	1.493235
C6	C11	1.511167
C6	C7	1.530197
C6	C10	1.513400
C7	H27	1.084038
C7	C12	1.464613
C8	H29	1.092225
C8	H28	1.084795
C8	H30	1.091477
C9	H31	1.091446
C9	H32	1.091890
C9	H33	1.087917
C10	H36	1.091982
C10	H35	1.088082
C10	H34	1.091322
C11	H37	1.091838
C11	H39	1.091467
C11	H38	1.084810
C13	H40	1.094360
C13	C15	1.463863
C13	C14	1.509739
C14	C17	1.390812
C14	C16	1.385149
C16	H41	1.082796
C16	C18	1.389480
C17	H42	1.082771
C17	C19	1.384629
C18	C20	1.388305
C19	C20	1.388383
C19	H43	1.081385
C20	H44	1.082100
C21	C22	1.388387
C21	C23	1.385412
C22	C24	1.386851
C22	H45	1.082815
C23	C25	1.388719
C23	H46	1.082507
C24	C26	1.389358
C24	H47	1.081922
C25	C26	1.387610
C25	H48	1.081921
C26	H49	1.081768

Solvation input


CPCM Dielectric	-0.03255921Eh
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	-1132.68434028	Eh
Nuclear Repulsion	2189.49967439	Eh
Electronic Energy	-3322.18401467	Eh
One Electron Energy	-5888.30494360	Eh
Two Electron Energy	2566.12092893	Eh
Potential Energy	-2260.34256335	Eh
Kinetic Energy	1127.65822307	Eh
Virial Ratio	2.00445713
Dispersion correction	-0.023329776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.48860	-29.14515	1.34345
y	6.63052	-7.74862	-1.11811
z	3.22296	-2.32296	0.90000
μ [Debye]			4.99708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68434028	Eh
Final Single Point Energy	-1132.70767005
CPCM Dielectric	-0.03255921	Eh
Nuclear Repulsion	2189.49967439	Eh
Dispersion correction	-0.023329776	Eh

Report data

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