fenpropimorph_CONF2_water

Title:	fenpropimorph_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437454
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_CONF2_water
O	0.048870	2.876972	-0.386976
N	1.800044	0.736963	0.169847
C	3.039798	0.034189	0.419288
C	3.135851	-1.345941	-0.234613
C	1.500012	1.734370	1.170618
C	1.713070	1.303161	-1.156230
C	0.127990	2.340960	0.925557
C	0.338883	1.910116	-1.385820
C	2.220057	-2.387635	0.427378
C	4.580283	-1.830127	-0.174946
C	-0.186466	3.446563	1.908900
C	0.228140	2.577636	-2.738259
C	0.753252	-2.078521	0.347371
C	-3.405028	-0.816196	-0.008843
C	-1.969414	-1.304831	0.150875
C	0.090409	-2.076325	-0.879388
C	0.012992	-1.755286	1.475676
C	-1.236230	-1.694125	-0.975152
C	-1.320711	-1.370767	1.380196
C	-4.025070	-0.398292	1.323148
C	-4.262297	-1.932592	-0.616115
C	-3.419545	0.400747	-0.943122
H	3.144670	-0.096734	1.501449
H	3.908339	0.639352	0.103961
H	2.855210	-1.265410	-1.290423
H	2.254133	2.543045	1.201163
H	1.499302	1.261867	2.156445
H	1.869718	0.522347	-1.903828
H	2.488530	2.073042	-1.330899
H	-0.620749	1.540886	1.032909
H	-0.402506	1.099354	-1.327754
H	2.413462	-3.354045	-0.048945
H	2.514568	-2.498253	1.475852
H	4.688869	-2.814169	-0.633335
H	4.927768	-1.908523	0.858143
H	5.251460	-1.146591	-0.697236
H	-0.164461	3.056891	2.926976
H	0.538994	4.259271	1.845044
H	-1.181177	3.859190	1.736860
H	0.950272	3.388383	-2.848615
H	0.415571	1.850574	-3.528653
H	-0.771205	2.984741	-2.896861
H	0.627980	-2.352764	-1.779843
H	0.490591	-1.767847	2.449011
H	-1.703005	-1.685951	-1.953213
H	-1.841533	-1.104481	2.290382
H	-4.072228	-1.224908	2.034367
H	-5.046735	-0.050055	1.160979
H	-3.473656	0.419373	1.791840
H	-5.290568	-1.592221	-0.758387
H	-4.289099	-2.808468	0.035324
H	-3.886301	-2.252532	-1.589048
H	-2.808577	1.213875	-0.544514
H	-4.438043	0.778011	-1.060190
H	-3.044337	0.159725	-1.938718

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	1.419969
O1	C8	1.420073
N2	C3	1.446756
N2	C6	1.444515
N2	C5	1.444432
C3	H24	1.104544
C3	H23	1.095085
C3	C4	1.530219
C4	C10	1.524592
C4	H25	1.095436
C4	C9	1.536892
C5	C7	1.520017
C5	H27	1.093213
C5	H26	1.106159
C6	H29	1.106600
C6	H28	1.092297
C6	C8	1.519703
C7	H30	1.101024
C7	C11	1.512681
C8	C12	1.512263
C8	H31	1.100166
C9	H32	1.094640
C9	H33	1.094656
C9	C13	1.501156
C10	H36	1.091094
C10	H34	1.090986
C10	H35	1.092778
C11	H37	1.090324
C11	H39	1.090554
C11	H38	1.091267
C12	H40	1.091313
C12	H41	1.090171
C12	H42	1.090678
C13	C17	1.387638
C13	C16	1.394383
C14	C20	1.527513
C14	C15	1.524881
C14	C21	1.532981
C14	C22	1.534288
C15	C19	1.391543
C15	C18	1.398944
C16	C18	1.383914
C16	H43	1.084537
C17	C19	1.391307
C17	H44	1.084269
C18	H45	1.083766
C19	H46	1.081944
C20	H49	1.091927
C20	H48	1.091498
C20	H47	1.091490
C21	H50	1.092445
C21	H52	1.091024
C21	H51	1.091902
C22	H53	1.092404
C22	H54	1.092415
C22	H55	1.090910

Solvation input


CPCM Dielectric	-0.02040674Eh
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	-912.07640399	Eh
Nuclear Repulsion	2013.80034636	Eh
Electronic Energy	-2925.87675035	Eh
One Electron Energy	-5238.48114518	Eh
Two Electron Energy	2312.60439483	Eh
Potential Energy	-1819.66743228	Eh
Kinetic Energy	907.59102829	Eh
Virial Ratio	2.00494207
Dispersion correction	-0.032279135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92099	2.47644	0.55545
y	3.83556	-4.29521	-0.45966
z	-1.40410	1.44658	0.04248
μ [Debye]			1.83577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07640399	Eh
Final Single Point Energy	-912.10868312
CPCM Dielectric	-0.02040674	Eh
Nuclear Repulsion	2013.80034636	Eh
Dispersion correction	-0.032279135	Eh

Report data

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