fenpropimorph_CONF61_water

Title:	fenpropimorph_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437437
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_CONF61_water
O	0.912326	3.512140	-0.012743
N	1.888883	1.155875	1.204210
C	2.401555	-0.199831	1.310904
C	2.708454	-0.962260	-0.000200
C	2.772776	2.051881	0.483928
C	0.553946	1.218478	0.640154
C	2.230815	3.472226	0.512122
C	0.026798	2.642295	0.675898
C	2.025265	-2.341509	-0.030241
C	4.211163	-1.113275	-0.208978
C	3.086358	4.416898	-0.303518
C	-1.339174	2.749099	0.033151
C	0.532424	-2.237273	-0.155308
C	-3.762339	-1.575847	-0.578439
C	-2.267762	-1.824171	-0.402149
C	-0.319391	-2.394777	0.929721
C	-0.045317	-1.895852	-1.378954
C	-1.691582	-2.188329	0.810868
C	-1.409147	-1.697847	-1.499285
C	-4.334383	-2.616078	-1.549096
C	-3.985560	-0.172097	-1.154016
C	-4.525217	-1.674624	0.740718
H	1.681456	-0.762181	1.910711
H	3.315069	-0.157237	1.912633
H	2.313467	-0.390689	-0.847762
H	2.918203	1.751758	-0.567703
H	3.757300	2.042833	0.959134
H	-0.112869	0.582671	1.227571
H	0.513420	0.854392	-0.400287
H	2.212450	3.813356	1.558316
H	-0.044800	2.959803	1.727356
H	2.422366	-2.909097	-0.876806
H	2.293185	-2.898071	0.872962
H	4.713724	-0.144368	-0.198621
H	4.436955	-1.592729	-1.163205
H	4.658730	-1.721344	0.581093
H	3.131992	4.110976	-1.350294
H	2.702211	5.436796	-0.260458
H	4.104477	4.432289	0.085969
H	-1.715034	3.772358	0.065938
H	-1.318941	2.421699	-1.008120
H	-2.051589	2.120226	0.568128
H	0.090004	-2.670685	1.894874
H	0.586433	-1.774923	-2.252068
H	-2.304167	-2.314872	1.693516
H	-1.809858	-1.434658	-2.470911
H	-4.200413	-3.629526	-1.166029
H	-3.858323	-2.563920	-2.529363
H	-5.404795	-2.453825	-1.695010
H	-3.513315	-0.044103	-2.128716
H	-3.588437	0.597153	-0.488538
H	-5.053223	0.018450	-1.282369
H	-4.170331	-0.948548	1.474533
H	-4.453880	-2.667957	1.186978
H	-5.583667	-1.472288	0.568380

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	1.419679
O1	C8	1.419513
N2	C6	1.450564
N2	C5	1.450138
N2	C3	1.453325
C3	C4	1.547410
C3	H23	1.092954
C3	H24	1.094715
C4	C9	1.539473
C4	C10	1.524640
C4	H25	1.095933
C5	C7	1.520492
C5	H27	1.093248
C5	H26	1.103245
C6	H29	1.103050
C6	H28	1.092681
C6	C8	1.518689
C7	H30	1.100558
C7	C11	1.513152
C8	C12	1.513410
C8	H31	1.100682
C9	H33	1.094220
C9	H32	1.093854
C9	C13	1.501693
C10	H34	1.091538
C10	H35	1.091516
C10	H36	1.092829
C11	H39	1.090185
C11	H37	1.091518
C11	H38	1.090695
C12	H42	1.090512
C12	H40	1.090598
C12	H41	1.091717
C13	C16	1.388411
C13	C17	1.395587
C14	C15	1.525288
C14	C22	1.527061
C14	C20	1.533457
C14	C21	1.533503
C15	C18	1.391404
C15	C19	1.398887
C16	H43	1.084089
C16	C18	1.392715
C17	C19	1.383372
C17	H44	1.084463
C18	H45	1.081823
C19	H46	1.083464
C20	H48	1.090998
C20	H49	1.092428
C20	H47	1.091680
C21	H50	1.090614
C21	H52	1.092102
C21	H51	1.091931
C22	H55	1.091310
C22	H54	1.091305
C22	H53	1.091611

Solvation input


CPCM Dielectric	-0.02083803Eh
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	-912.07922627	Eh
Nuclear Repulsion	1947.05441001	Eh
Electronic Energy	-2859.13363628	Eh
One Electron Energy	-5104.48571942	Eh
Two Electron Energy	2245.35208313	Eh
Potential Energy	-1819.65677852	Eh
Kinetic Energy	907.57755225	Eh
Virial Ratio	2.00496010
Dispersion correction	-0.029928215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11217	3.34111	0.22894
y	2.42095	-2.99948	-0.57853
z	-2.32116	2.44364	0.12248
μ [Debye]			1.61182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07922627	Eh
Final Single Point Energy	-912.10915449
CPCM Dielectric	-0.02083803	Eh
Nuclear Repulsion	1947.05441001	Eh
Dispersion correction	-0.029928215	Eh

Report data

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