fenpropimorph_CONF39_water

Title:	fenpropimorph_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437449
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_CONF39_water
O	2.653695	4.526401	-0.108296
N	2.411599	1.771089	0.536664
C	2.814929	0.380837	0.423801
C	1.700080	-0.595598	0.053833
C	3.518942	2.577409	1.015582
C	1.935258	2.302837	-0.726948
C	3.125304	4.038396	1.137505
C	1.561559	3.769624	-0.601100
C	0.530465	-0.512019	1.042076
C	2.278386	-2.003320	-0.013704
C	4.289704	4.900093	1.572610
C	1.144468	4.351692	-1.934179
C	-0.672933	-1.299593	0.610814
C	-4.226358	-3.481815	-0.679680
C	-2.965295	-2.752518	-0.228672
C	-0.975873	-2.543993	1.147111
C	-1.531736	-0.796718	-0.367265
C	-2.099106	-3.256319	0.736901
C	-2.649313	-1.504374	-0.774621
C	-4.370445	-4.850612	-0.017638
C	-4.195089	-3.684000	-2.199068
C	-5.449708	-2.633327	-0.311127
H	3.232447	0.077822	1.389863
H	3.630745	0.267891	-0.312087
H	1.323157	-0.346272	-0.943938
H	4.399205	2.496924	0.352870
H	3.827391	2.212349	1.998322
H	1.045145	1.757761	-1.046464
H	2.689527	2.185698	-1.526521
H	2.320904	4.118409	1.883821
H	0.719442	3.849782	0.102874
H	0.872022	-0.856570	2.023168
H	0.239738	0.533055	1.162211
H	3.103414	-2.056180	-0.726338
H	1.530870	-2.731806	-0.329312
H	2.659803	-2.319715	0.960006
H	5.124089	4.830641	0.872741
H	3.997350	5.947494	1.655295
H	4.645515	4.580263	2.552248
H	0.276167	3.816754	-2.319160
H	0.868186	5.402345	-1.838626
H	1.943393	4.272951	-2.673480
H	-0.330886	-2.967797	1.908557
H	-1.328342	0.173483	-0.808055
H	-2.288418	-4.217908	1.194791
H	-3.292341	-1.065408	-1.528259
H	-3.531497	-5.509057	-0.250044
H	-5.277487	-5.338715	-0.377864
H	-4.450803	-4.778043	1.068388
H	-3.339040	-4.289787	-2.502195
H	-4.141624	-2.737596	-2.738664
H	-5.100076	-4.197167	-2.531426
H	-5.505120	-2.463737	0.765923
H	-6.369627	-3.137269	-0.616259
H	-5.432167	-1.658643	-0.801196

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	1.417155
O1	C7	1.418656
N2	C3	1.451969
N2	C6	1.451335
N2	C5	1.451111
C3	H23	1.095178
C3	C4	1.527478
C3	H24	1.104465
C4	C10	1.523378
C4	H25	1.095345
C4	C9	1.533496
C5	H27	1.092789
C5	C7	1.517992
C5	H26	1.104775
C6	C8	1.518866
C6	H29	1.105423
C6	H28	1.091558
C7	H30	1.100204
C7	C11	1.512503
C8	C12	1.513231
C8	H31	1.100530
C9	H33	1.091391
C9	C13	1.501475
C9	H32	1.094494
C10	H36	1.092564
C10	H35	1.090450
C10	H34	1.091473
C11	H37	1.091255
C11	H38	1.090576
C11	H39	1.090222
C12	H41	1.090566
C12	H42	1.091351
C12	H40	1.090099
C13	C16	1.388495
C13	C17	1.395372
C14	C21	1.533100
C14	C15	1.524979
C14	C20	1.527307
C14	C22	1.533737
C15	C18	1.391557
C15	C19	1.398488
C16	H43	1.084167
C16	C18	1.391881
C17	H44	1.084876
C17	C19	1.384086
C18	H45	1.081737
C19	H46	1.083580
C20	H47	1.091511
C20	H49	1.091410
C20	H48	1.091207
C21	H51	1.090735
C21	H50	1.091643
C21	H52	1.092156
C22	H53	1.091727
C22	H55	1.091093
C22	H54	1.092389

Solvation input


CPCM Dielectric	-0.02066869Eh
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	-912.08308304	Eh
Nuclear Repulsion	1830.92878713	Eh
Electronic Energy	-2743.01187018	Eh
One Electron Energy	-4872.06708826	Eh
Two Electron Energy	2129.05521808	Eh
Potential Energy	-1819.67695673	Eh
Kinetic Energy	907.59387369	Eh
Virial Ratio	2.00494628
Dispersion correction	-0.025816821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70237	1.67961	-0.02276
y	-4.00283	3.36964	-0.63319
z	-3.77305	3.79009	0.01704
μ [Debye]			1.61107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08308304	Eh
Final Single Point Energy	-912.10889987
CPCM Dielectric	-0.02066869	Eh
Nuclear Repulsion	1830.92878713	Eh
Dispersion correction	-0.025816821	Eh

Report data

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