fenpropimorph_CONF63_octanol

Title:	fenpropimorph_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437474
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_CONF63_octanol
O	2.040702	4.284365	-0.035998
N	2.258868	1.475067	0.129944
C	1.872465	0.123574	0.493370
C	2.138587	-0.903203	-0.606991
C	1.303481	2.103908	-0.760913
C	2.471749	2.317529	1.289536
C	1.786047	3.484042	-1.175411
C	2.961551	3.690996	0.860604
C	1.593457	-2.282073	-0.205144
C	3.626071	-0.999759	-0.918622
C	0.768013	4.207002	-2.030118
C	3.136898	4.628167	2.035184
C	0.096399	-2.338863	-0.082849
C	-4.259847	-2.410216	0.191604
C	-2.736146	-2.393352	0.124389
C	-0.536943	-2.418610	1.150057
C	-0.713742	-2.293353	-1.217889
C	-1.924072	-2.446579	1.253011
C	-2.093894	-2.319733	-1.115504
C	-4.789625	-3.630834	-0.571051
C	-4.809378	-1.131334	-0.453140
C	-4.776567	-2.480742	1.627875
H	0.814329	0.086025	0.800587
H	2.454642	-0.170079	1.373528
H	1.615135	-0.598329	-1.520295
H	0.305392	2.190419	-0.292521
H	1.180197	1.497615	-1.660761
H	3.227529	1.858194	1.931584
H	1.555163	2.432139	1.897005
H	2.717831	3.357336	-1.748727
H	3.930854	3.559595	0.354478
H	1.919416	-3.008746	-0.955300
H	2.054560	-2.588902	0.738942
H	4.037104	-0.034331	-1.212409
H	3.815915	-1.702608	-1.732113
H	4.187439	-1.345930	-0.046529
H	1.135479	5.187454	-2.336291
H	0.558446	3.636743	-2.935775
H	-0.173610	4.347486	-1.495962
H	2.197670	4.778713	2.570830
H	3.864062	4.222019	2.739056
H	3.503288	5.602894	1.710036
H	0.059693	-2.460261	2.054539
H	-0.257682	-2.239929	-2.200565
H	-2.359703	-2.509590	2.241191
H	-2.679548	-2.284536	-2.026782
H	-4.426065	-4.562329	-0.132465
H	-4.492269	-3.620783	-1.620863
H	-5.881515	-3.655177	-0.542286
H	-4.515282	-1.037398	-1.499776
H	-4.457140	-0.240309	0.070530
H	-5.901308	-1.124697	-0.420598
H	-4.458164	-1.623068	2.223805
H	-4.449202	-3.387324	2.140583
H	-5.868107	-2.485802	1.628080

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	1.415608
O1	C7	1.415496
N2	C3	1.451867
N2	C5	1.449769
N2	C6	1.449039
C3	H23	1.102472
C3	C4	1.528361
C3	H24	1.095372
C4	C9	1.536206
C4	C10	1.522841
C4	H25	1.095935
C5	C7	1.519687
C5	H27	1.092024
C5	H26	1.105919
C6	H28	1.092894
C6	C8	1.519967
C6	H29	1.105570
C7	H30	1.101348
C7	C11	1.513139
C8	C12	1.512836
C8	H31	1.101353
C9	H33	1.094559
C9	H32	1.094092
C9	C13	1.503118
C10	H34	1.089638
C10	H35	1.091698
C10	H36	1.093396
C11	H39	1.091656
C11	H38	1.090563
C11	H37	1.090898
C12	H42	1.090897
C12	H41	1.090486
C12	H40	1.091664
C13	C17	1.395247
C13	C16	1.388358
C14	C15	1.525276
C14	C20	1.533693
C14	C22	1.528021
C14	C21	1.534020
C15	C18	1.391433
C15	C19	1.398300
C16	C18	1.391226
C16	H43	1.084342
C17	C19	1.384196
C17	H44	1.084664
C18	H45	1.081778
C19	H46	1.083816
C20	H47	1.091887
C20	H48	1.091158
C20	H49	1.092540
C21	H51	1.091892
C21	H52	1.092435
C21	H50	1.091221
C22	H55	1.091552
C22	H54	1.091755
C22	H53	1.091841

Solvation input


CPCM Dielectric	-0.01704908Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09555446	Eh
Nuclear Repulsion	1854.10956071	Eh
Electronic Energy	-2766.20511517	Eh
One Electron Energy	-4918.50322699	Eh
Two Electron Energy	2152.29811182	Eh
Potential Energy	-1819.66644105	Eh
Kinetic Energy	907.57088659	Eh
Virial Ratio	2.00498547
Dispersion correction	-0.025821442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52718	4.44112	-0.08607
y	1.88729	-2.51311	-0.62582
z	0.08965	-0.08271	0.00694
μ [Debye]			1.60578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09555446	Eh
Final Single Point Energy	-912.1213759
CPCM Dielectric	-0.01704908	Eh
Nuclear Repulsion	1854.10956071	Eh
Dispersion correction	-0.025821442	Eh

Report data

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