fenpropimorph_CONF64_water

Title:	fenpropimorph_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437436
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_CONF64_water
O	1.807119	4.149113	-0.538941
N	2.361624	1.418893	0.037292
C	1.948496	0.113198	0.527830
C	2.255532	-1.059731	-0.398834
C	1.583427	1.815974	-1.123954
C	2.186576	2.408886	1.085970
C	1.959669	3.211131	-1.591198
C	2.564632	3.799011	0.607645
C	1.662313	-2.352671	0.185253
C	3.750412	-1.225430	-0.630659
C	1.097628	3.661156	-2.750981
C	2.315011	4.842664	1.673555
C	0.160314	-2.350996	0.236064
C	-4.198671	-2.185035	0.359091
C	-2.677293	-2.245882	0.286946
C	-0.534818	-2.162130	1.428217
C	-0.590186	-2.497357	-0.925361
C	-1.919479	-2.111261	1.452375
C	-1.978703	-2.445633	-0.901455
C	-4.629759	-0.861971	1.002351
C	-4.705113	-3.353622	1.213364
C	-4.849135	-2.276162	-1.019846
H	0.871122	0.123119	0.761501
H	2.464257	-0.065677	1.477567
H	1.773488	-0.897719	-1.368733
H	0.499453	1.784031	-0.911424
H	1.766199	1.124640	-1.947740
H	2.820081	2.145209	1.936253
H	1.145552	2.428668	1.455374
H	3.012145	3.195390	-1.911140
H	3.633521	3.798068	0.348235
H	2.002381	-3.191098	-0.428635
H	2.069501	-2.516375	1.187717
H	4.184772	-0.355975	-1.122534
H	3.955116	-2.092874	-1.260396
H	4.280001	-1.371581	0.313933
H	1.397352	4.646548	-3.109156
H	1.195142	2.964563	-3.583523
H	0.043808	3.703663	-2.470910
H	2.602532	5.836650	1.329811
H	1.263943	4.871234	1.964707
H	2.903574	4.618148	2.562976
H	0.016810	-2.046844	2.354255
H	-0.085371	-2.654738	-1.872224
H	-2.413445	-1.960281	2.404888
H	-2.510212	-2.565532	-1.836026
H	-4.284814	-0.007325	0.417540
H	-4.243456	-0.749548	2.016164
H	-5.718691	-0.806247	1.061002
H	-4.417832	-4.313216	0.779728
H	-5.794753	-3.333286	1.282544
H	-4.311142	-3.316078	2.229946
H	-4.621943	-3.217025	-1.524007
H	-4.539285	-1.459631	-1.674694
H	-5.933896	-2.217767	-0.917903

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	C8	1.418117
O1	C7	1.417860
N2	C5	1.453188
N2	C3	1.454696
N2	C6	1.452740
C3	C4	1.526021
C3	H24	1.095448
C3	H23	1.102468
C4	C9	1.537778
C4	C10	1.521797
C4	H25	1.095134
C5	C7	1.518663
C5	H27	1.090858
C5	H26	1.105074
C6	H29	1.104799
C6	C8	1.517949
C6	H28	1.092628
C7	H30	1.100144
C7	C11	1.513517
C8	C12	1.512510
C8	H31	1.099917
C9	H33	1.094319
C9	H32	1.093373
C9	C13	1.502859
C10	H34	1.089294
C10	H35	1.091298
C10	H36	1.092739
C11	H39	1.091230
C11	H38	1.089898
C11	H37	1.090468
C12	H40	1.090338
C12	H41	1.091022
C12	H42	1.089901
C13	C17	1.390532
C13	C16	1.392877
C14	C20	1.533010
C14	C15	1.524303
C14	C21	1.533578
C14	C22	1.527375
C15	C19	1.392920
C15	C18	1.396649
C16	C18	1.385806
C16	H43	1.084034
C17	C19	1.389686
C17	H44	1.084507
C18	H45	1.083549
C19	H46	1.081804
C20	H49	1.091933
C20	H48	1.090727
C20	H47	1.091518
C21	H52	1.090899
C21	H51	1.092023
C21	H50	1.091509
C22	H55	1.091104
C22	H53	1.091338
C22	H54	1.091584

Solvation input


CPCM Dielectric	-0.02104119Eh
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	-912.08274063	Eh
Nuclear Repulsion	1863.82260543	Eh
Electronic Energy	-2775.90534606	Eh
One Electron Energy	-4938.01084579	Eh
Two Electron Energy	2162.10549973	Eh
Potential Energy	-1819.68438127	Eh
Kinetic Energy	907.60164064	Eh
Virial Ratio	2.00493730
Dispersion correction	-0.025887121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80417	4.77090	-0.03327
y	1.93998	-2.58011	-0.64013
z	-0.10509	0.24232	0.13723
μ [Debye]			1.66619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08274063	Eh
Final Single Point Energy	-912.10862775
CPCM Dielectric	-0.02104119	Eh
Nuclear Repulsion	1863.82260543	Eh
Dispersion correction	-0.025887121	Eh

Report data

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