Fenpropathrin_CONF364_water

Title:	Fenpropathrin_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459576
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_CONF364_water
O	0.456440	2.038301	-0.693085
O	2.058292	0.520699	-0.345349
O	-3.143093	-2.569024	0.959069
N	-2.196184	2.057424	-2.672154
C	3.577290	2.760110	1.194495
C	3.890289	3.132463	-0.217531
C	2.439624	2.842776	0.178461
C	4.027920	1.436568	1.769871
C	3.555886	3.825555	2.269578
C	4.193649	4.572269	-0.567833
C	4.636695	2.186105	-1.127463
C	1.699080	1.670592	-0.293295
C	-0.434418	1.002887	-1.054131
C	-1.153820	0.405954	0.140547
C	-1.412451	1.613544	-1.956670
C	-1.762899	-0.833413	-0.018548
C	-1.247803	1.095643	1.340239
C	-2.468004	-1.385077	1.042475
C	-1.951552	0.524634	2.392542
C	-2.560958	-0.709680	2.253718
C	-2.744532	-3.547894	0.079691
C	-3.726026	-4.139529	-0.700653
C	-1.427382	-3.984369	0.023780
C	-3.382844	-5.184589	-1.547473
C	-1.096738	-5.021918	-0.835854
C	-2.069464	-5.626340	-1.621968
H	1.819653	3.727973	0.264600
H	4.194647	0.649010	1.042526
H	4.969541	1.589299	2.300727
H	3.303622	1.067749	2.497956
H	4.570440	4.047640	2.606499
H	3.097762	4.759294	1.949901
H	2.994261	3.469623	3.135251
H	4.032095	4.744058	-1.633334
H	3.578598	5.288739	-0.027378
H	5.239540	4.801473	-0.353779
H	4.359692	2.369809	-2.167105
H	5.709109	2.370630	-1.039868
H	4.472129	1.131888	-0.927413
H	0.071611	0.212203	-1.617983
H	-1.686929	-1.350546	-0.967940
H	-0.785068	2.064097	1.470316
H	-2.025183	1.050660	3.334822
H	-3.110520	-1.150170	3.075655
H	-4.748904	-3.790210	-0.640619
H	-0.666667	-3.527240	0.644186
H	-4.148790	-5.649412	-2.154169
H	-0.071463	-5.364308	-0.882506
H	-1.805015	-6.438734	-2.285350

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	1.356170
O1	C13	1.412821
O2	C12	1.205818
O3	C18	1.365442
O3	C21	1.374897
N4	C15	1.150297
C5	C7	1.527561
C5	C9	1.513749
C5	C6	1.493463
C5	C8	1.511915
C6	C7	1.531391
C6	C10	1.512541
C6	C11	1.510196
C7	H27	1.084139
C7	C12	1.464573
C8	H29	1.091689
C8	H28	1.084931
C8	H30	1.091212
C9	H32	1.088090
C9	H31	1.091860
C9	H33	1.091559
C10	H34	1.091285
C10	H36	1.091898
C10	H35	1.087984
C11	H39	1.085576
C11	H38	1.091693
C11	H37	1.091482
C13	C15	1.464250
C13	C14	1.516946
C13	H40	1.095069
C14	C17	1.386998
C14	C16	1.390079
C16	H41	1.083763
C16	C18	1.388264
C17	H42	1.081178
C17	C19	1.388760
C18	C20	1.389932
C19	H43	1.081673
C19	C20	1.383539
C20	H44	1.082419
C21	C23	1.388712
C21	C22	1.386470
C22	H45	1.082547
C22	C24	1.388174
C23	H46	1.082847
C23	C25	1.387373
C24	C26	1.387682
C24	H47	1.082041
C25	H48	1.081941
C25	C26	1.389063
C26	H49	1.081662

Solvation input


CPCM Dielectric	-0.03336730Eh
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	-1132.68343306	Eh
Nuclear Repulsion	2203.08381837	Eh
Electronic Energy	-3335.76725143	Eh
One Electron Energy	-5915.05662076	Eh
Two Electron Energy	2579.28936933	Eh
Potential Energy	-2260.32658578	Eh
Kinetic Energy	1127.64315273	Eh
Virial Ratio	2.00446975
Dispersion correction	-0.023470841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.29241	-29.58132	1.71109
y	14.81502	-14.66932	0.14570
z	7.01730	-5.85855	1.15875
μ [Debye]			5.26573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68343306	Eh
Final Single Point Energy	-1132.7069039
CPCM Dielectric	-0.0333673	Eh
Nuclear Repulsion	2203.08381837	Eh
Dispersion correction	-0.023470841	Eh

Report data

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