fenpropimorph_CONF91_water

Title:	fenpropimorph_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437421
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF91_water
O	1.146387	3.817881	-0.713022
N	2.298752	1.254835	-0.270649
C	2.414617	0.015756	0.485962
C	2.539780	-1.232474	-0.395015
C	0.947863	1.413214	-0.784464
C	2.618094	2.398767	0.565429
C	0.785854	2.721747	-1.537228
C	2.464567	3.698390	-0.204462
C	1.874752	-2.446873	0.267709
C	3.997628	-1.534016	-0.720014
C	-0.643002	2.926616	-1.992111
C	2.746760	4.903790	0.664734
C	0.381872	-2.307852	0.372588
C	-3.938102	-1.716581	0.561317
C	-2.430801	-1.940602	0.525869
C	-0.264266	-2.179563	1.594386
C	-0.407298	-2.263482	-0.777717
C	-1.642736	-1.999805	1.670790
C	-1.777157	-2.083042	-0.702286
C	-4.478214	-1.633127	1.987749
C	-4.647573	-2.872713	-0.153635
C	-4.262657	-0.401465	-0.157713
H	1.563479	-0.082549	1.179271
H	3.304440	0.083169	1.118597
H	2.018068	-1.052570	-1.340275
H	0.203988	1.373866	0.032148
H	0.710004	0.594025	-1.466184
H	3.651528	2.314320	0.908940
H	1.981302	2.438602	1.467261
H	1.444446	2.699767	-2.418517
H	3.175813	3.688475	-1.044140
H	2.117693	-3.338715	-0.317609
H	2.305321	-2.603101	1.261482
H	4.084147	-2.368494	-1.418015
H	4.552991	-1.798103	0.183022
H	4.496094	-0.676085	-1.172620
H	-0.754340	3.862229	-2.541083
H	-0.944643	2.116967	-2.656625
H	-1.332958	2.941335	-1.146549
H	2.640068	5.831440	0.101451
H	2.074077	4.944474	1.523271
H	3.769031	4.862630	1.040485
H	0.314896	-2.212701	2.510200
H	0.058435	-2.368298	-1.751377
H	-2.089995	-1.901062	2.650781
H	-2.344999	-2.049468	-1.624503
H	-4.045009	-0.800527	2.544884
H	-4.292342	-2.549109	2.551699
H	-5.558270	-1.479873	1.962609
H	-4.435865	-3.827781	0.330823
H	-4.348131	-2.955901	-1.199212
H	-5.729310	-2.723650	-0.135997
H	-3.947376	-0.419978	-1.202001
H	-3.769656	0.445216	0.323836
H	-5.338347	-0.213177	-0.142746

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	C7	1.418030
O1	C8	1.417924
N2	C5	1.453957
N2	C6	1.452441
N2	C3	1.456435
C3	H24	1.093872
C3	H23	1.102169
C3	C4	1.532927
C4	C10	1.523769
C4	H25	1.094562
C4	C9	1.535002
C5	C7	1.518275
C5	H27	1.091966
C5	H26	1.105330
C6	H29	1.104713
C6	H28	1.092299
C6	C8	1.518329
C7	H30	1.100408
C7	C11	1.513446
C8	H31	1.100467
C8	C12	1.512655
C9	C13	1.503003
C9	H32	1.094075
C9	H33	1.094249
C10	H36	1.090581
C10	H34	1.091350
C10	H35	1.092540
C11	H38	1.089999
C11	H37	1.090476
C11	H39	1.091435
C12	H40	1.090507
C12	H42	1.089918
C12	H41	1.091441
C13	C16	1.388072
C13	C17	1.395693
C14	C20	1.527545
C14	C22	1.533581
C14	C15	1.524270
C14	C21	1.533345
C15	C18	1.391185
C15	C19	1.398536
C16	C18	1.392239
C16	H43	1.084086
C17	C19	1.383749
C17	H44	1.084393
C18	H45	1.081745
C19	H46	1.083539
C20	H49	1.091164
C20	H47	1.091462
C20	H48	1.091609
C21	H52	1.092102
C21	H51	1.090787
C21	H50	1.091639
C22	H55	1.092147
C22	H53	1.091001
C22	H54	1.091700

Solvation input


CPCM Dielectric	-0.02110159Eh
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	-912.08232014	Eh
Nuclear Repulsion	1902.72813759	Eh
Electronic Energy	-2814.81045772	Eh
One Electron Energy	-5015.88624317	Eh
Two Electron Energy	2201.07578544	Eh
Potential Energy	-1819.67223038	Eh
Kinetic Energy	907.58991024	Eh
Virial Ratio	2.00494982
Dispersion correction	-0.027179323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29830	4.44529	0.14699
y	2.36249	-2.94478	-0.58229
z	0.07464	0.03362	0.10826
μ [Debye]			1.55110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08232014	Eh
Final Single Point Energy	-912.10949946
CPCM Dielectric	-0.02110159	Eh
Nuclear Repulsion	1902.72813759	Eh
Dispersion correction	-0.027179323	Eh

Report data

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