fenpropimorph_CONF105_water

Title:	fenpropimorph_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437459
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_CONF105_water
O	2.840566	4.425288	-0.185916
N	1.800703	1.834086	0.368621
C	1.309741	0.533495	-0.058374
C	1.911857	-0.656033	0.686386
C	3.182452	2.038462	-0.031819
C	0.981775	2.888247	-0.204667
C	3.677323	3.419807	0.360233
C	1.485254	4.262714	0.199618
C	1.508950	-1.977915	0.005326
C	1.562460	-0.640729	2.168597
C	5.087398	3.663763	-0.131571
C	0.675760	5.366806	-0.444241
C	0.029797	-2.232589	-0.082255
C	-4.272237	-2.917528	-0.387134
C	-2.770932	-2.688353	-0.252685
C	-0.674885	-2.813165	0.966445
C	-0.693389	-1.890612	-1.224871
C	-2.045871	-3.033624	0.884735
C	-2.058392	-2.111272	-1.306941
C	-4.540004	-3.832094	-1.588616
C	-4.972008	-1.571473	-0.610659
C	-4.872787	-3.570621	0.855837
H	1.467537	0.399672	-1.143495
H	0.226564	0.526167	0.094441
H	3.002247	-0.616180	0.599573
H	3.307118	1.906130	-1.122048
H	3.824115	1.301243	0.453399
H	-0.046467	2.773390	0.146556
H	0.953210	2.827403	-1.307579
H	3.660900	3.493770	1.458049
H	1.407921	4.351760	1.293679
H	1.932583	-1.987636	-1.002323
H	1.987041	-2.796058	0.550062
H	0.482960	-0.609526	2.329364
H	1.991838	0.225539	2.670414
H	1.947180	-1.529196	2.672648
H	5.439609	4.656163	0.151921
H	5.769185	2.935029	0.306691
H	5.152361	3.574019	-1.217324
H	1.041349	6.350414	-0.147769
H	0.707674	5.302826	-1.533257
H	-0.366796	5.296333	-0.133948
H	-0.147952	-3.111435	1.865479
H	-0.177495	-1.447454	-2.069127
H	-2.540196	-3.489082	1.732329
H	-2.572867	-1.829223	-2.218045
H	-4.052263	-4.800894	-1.464597
H	-4.183889	-3.396533	-2.523186
H	-5.611605	-4.011500	-1.699247
H	-4.805091	-0.894510	0.229246
H	-6.049905	-1.713879	-0.714148
H	-4.619438	-1.073661	-1.515138
H	-4.437166	-4.551149	1.056768
H	-5.945116	-3.714126	0.713192
H	-4.742711	-2.955253	1.747862

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	1.417545
O1	C8	1.418428
N2	C5	1.453049
N2	C3	1.454271
N2	C6	1.452776
C3	H23	1.104670
C3	C4	1.527150
C3	H24	1.093928
C4	C10	1.522912
C4	H25	1.094566
C4	C9	1.540633
C5	C7	1.518788
C5	H27	1.091174
C5	H26	1.105284
C6	H29	1.104958
C6	C8	1.518584
C6	H28	1.092626
C7	C11	1.513175
C7	H30	1.100427
C8	C12	1.512896
C8	H31	1.100399
C9	H32	1.093122
C9	H33	1.093008
C9	C13	1.503470
C10	H36	1.091536
C10	H35	1.089314
C10	H34	1.091852
C11	H37	1.090540
C11	H38	1.089936
C11	H39	1.091391
C12	H40	1.090429
C12	H41	1.091361
C12	H42	1.090033
C13	C17	1.394818
C13	C16	1.390474
C14	C15	1.524636
C14	C22	1.527144
C14	C20	1.533522
C14	C21	1.533462
C15	C19	1.397208
C15	C18	1.392354
C16	C18	1.391000
C16	H43	1.083921
C17	C19	1.385157
C17	H44	1.084114
C18	H45	1.081765
C19	H46	1.083673
C20	H49	1.092133
C20	H48	1.090849
C20	H47	1.091717
C21	H50	1.091595
C21	H51	1.092177
C21	H52	1.090965
C22	H53	1.091592
C22	H55	1.091470
C22	H54	1.091252

Solvation input


CPCM Dielectric	-0.02072182Eh
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	-912.08149131	Eh
Nuclear Repulsion	1844.28779675	Eh
Electronic Energy	-2756.36928806	Eh
One Electron Energy	-4898.90031128	Eh
Two Electron Energy	2142.53102322	Eh
Potential Energy	-1819.66685216	Eh
Kinetic Energy	907.58536085	Eh
Virial Ratio	2.00495395
Dispersion correction	-0.026079154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44315	5.21437	-0.22878
y	0.90674	-1.52588	-0.61914
z	0.23451	-0.22550	0.00900
μ [Debye]			1.67788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08149131	Eh
Final Single Point Energy	-912.10757047
CPCM Dielectric	-0.02072182	Eh
Nuclear Repulsion	1844.28779675	Eh
Dispersion correction	-0.026079154	Eh

Report data

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