fenpropimorph_CONF27_water

Title:	fenpropimorph_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437451
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_CONF27_water
O	0.272218	3.101676	0.352031
N	1.967654	0.838479	0.544170
C	3.198393	0.093994	0.375545
C	3.069068	-1.260543	-0.321866
C	2.165591	2.006069	1.380820
C	1.383826	1.248984	-0.716731
C	0.854492	2.745722	1.595938
C	0.070064	1.972658	-0.483532
C	2.098964	-2.223235	0.383407
C	4.457102	-1.890849	-0.396816
C	1.044664	4.008089	2.407444
C	-0.556975	2.440777	-1.777569
C	0.633992	-1.985617	0.134813
C	-3.585972	-1.136161	-0.596532
C	-2.120706	-1.485673	-0.363262
C	-0.252009	-1.709078	1.172734
C	0.105368	-2.049842	-1.149903
C	-1.593528	-1.461332	0.930213
C	-1.240315	-1.800695	-1.395431
C	-3.997431	-1.308632	-2.057804
C	-3.807124	0.329752	-0.201159
C	-4.483727	-2.033672	0.262658
H	3.616720	-0.081235	1.372768
H	3.950773	0.692104	-0.169704
H	2.726436	-1.110426	-1.350957
H	2.908044	2.701912	0.948622
H	2.552808	1.690712	2.353048
H	1.186149	0.376290	-1.338755
H	2.066804	1.904793	-1.288128
H	0.168638	2.073449	2.133425
H	-0.619169	1.273354	0.014954
H	2.338916	-3.238254	0.050495
H	2.297301	-2.204916	1.459277
H	5.171535	-1.228015	-0.887996
H	4.435450	-2.825791	-0.958169
H	4.844885	-2.113123	0.600262
H	0.096329	4.522692	2.566002
H	1.454175	3.764723	3.387853
H	1.732929	4.699582	1.918271
H	-1.500522	2.957340	-1.597527
H	0.104748	3.115243	-2.323849
H	-0.768271	1.583714	-2.417896
H	0.118891	-1.662094	2.190244
H	0.754481	-2.283832	-1.986632
H	-2.234411	-1.227071	1.772067
H	-1.590148	-1.854176	-2.417717
H	-3.868584	-2.337018	-2.400825
H	-3.432453	-0.656591	-2.726419
H	-5.052441	-1.054682	-2.174668
H	-3.561503	0.509182	0.846778
H	-4.851416	0.614470	-0.348527
H	-3.191951	0.998980	-0.807118
H	-4.351562	-3.086971	0.007323
H	-5.534542	-1.782929	0.102548
H	-4.282186	-1.921178	1.328700

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	1.418820
O1	C8	1.419054
N2	C5	1.449975
N2	C6	1.448876
N2	C3	1.448244
C3	H23	1.095516
C3	C4	1.529012
C3	H24	1.105037
C4	H25	1.094970
C4	C10	1.526284
C4	C9	1.537949
C5	H27	1.092984
C5	C7	1.520639
C5	H26	1.105545
C6	H28	1.089764
C6	H29	1.105911
C6	C8	1.517912
C7	C11	1.512705
C7	H30	1.100563
C8	H31	1.101161
C8	C12	1.512232
C9	H32	1.094838
C9	H33	1.094152
C9	C13	1.504794
C10	H35	1.090735
C10	H34	1.091339
C10	H36	1.092678
C11	H38	1.090013
C11	H39	1.091403
C11	H37	1.090549
C12	H42	1.090514
C12	H41	1.091423
C12	H40	1.090657
C13	C16	1.392391
C13	C17	1.390706
C14	C21	1.534317
C14	C15	1.524329
C14	C20	1.527861
C14	C22	1.532872
C15	C19	1.392731
C15	C18	1.396992
C16	H43	1.084021
C16	C18	1.385593
C17	C19	1.390403
C17	H44	1.084534
C18	H45	1.083664
C19	H46	1.081810
C20	H47	1.091715
C20	H48	1.091514
C20	H49	1.091418
C21	H52	1.092470
C21	H50	1.091191
C21	H51	1.092395
C22	H53	1.091834
C22	H55	1.090743
C22	H54	1.092117

Solvation input


CPCM Dielectric	-0.02028361Eh
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	-912.07906496	Eh
Nuclear Repulsion	1984.13390622	Eh
Electronic Energy	-2896.21297118	Eh
One Electron Energy	-5179.01566187	Eh
Two Electron Energy	2282.80269069	Eh
Potential Energy	-1819.66148729	Eh
Kinetic Energy	907.58242233	Eh
Virial Ratio	2.00495453
Dispersion correction	-0.030926307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04107	2.56940	0.52833
y	2.87592	-3.36251	-0.48658
z	-2.13243	2.12389	-0.00854
μ [Debye]			1.82580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07906496	Eh
Final Single Point Energy	-912.10999127
CPCM Dielectric	-0.02028361	Eh
Nuclear Repulsion	1984.13390622	Eh
Dispersion correction	-0.030926307	Eh

Report data

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