fenpropimorph_CONF72_octanol

Title:	fenpropimorph_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437473
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_CONF72_octanol
O	1.962008	4.207060	-0.590311
N	2.243213	1.458499	-0.001592
C	1.864995	0.170688	0.551428
C	2.202904	-1.007057	-0.360797
C	1.304482	1.922682	-1.004654
C	2.405623	2.471200	1.022236
C	1.770218	3.239065	-1.605777
C	2.874601	3.777728	0.403245
C	1.624104	-2.313790	0.200546
C	3.707595	-1.136700	-0.552144
C	0.772330	3.793523	-2.598415
C	3.006242	4.880563	1.429472
C	0.121869	-2.342368	0.245563
C	-4.240821	-2.301183	0.377425
C	-2.717997	-2.322648	0.302385
C	-0.576789	-2.245234	1.446359
C	-0.626129	-2.440618	-0.922503
C	-1.962201	-2.235732	1.473400
C	-2.015356	-2.432451	-0.895300
C	-4.698731	-1.005732	1.059187
C	-4.722902	-3.504456	1.197842
C	-4.891549	-2.367726	-1.003240
H	0.793995	0.155096	0.811143
H	2.407205	0.030841	1.492854
H	1.745693	-0.842684	-1.343128
H	0.289730	2.050120	-0.583898
H	1.225174	1.187022	-1.807956
H	3.155506	2.134213	1.742502
H	1.471064	2.649542	1.585459
H	2.727373	3.058009	-2.119733
H	3.857373	3.596355	-0.059815
H	1.982704	-3.142722	-0.417037
H	2.027840	-2.482724	1.204081
H	4.141157	-0.219747	-0.950825
H	3.951241	-1.946217	-1.242871
H	4.206011	-1.352813	0.396805
H	-0.195498	3.982286	-2.130054
H	1.127356	4.727731	-3.035888
H	0.618568	3.086162	-3.413900
H	3.358957	5.805699	0.971560
H	2.053783	5.085385	1.922026
H	3.727400	4.597146	2.196856
H	-0.028045	-2.170825	2.378608
H	-0.119680	-2.529441	-1.877548
H	-2.457635	-2.154002	2.433788
H	-2.544168	-2.513467	-1.835703
H	-4.310777	-0.914590	2.074955
H	-5.788774	-0.970861	1.123134
H	-4.371089	-0.126793	0.500156
H	-4.330561	-3.490507	2.215952
H	-4.417769	-4.446931	0.738276
H	-5.813206	-3.508837	1.268949
H	-4.642832	-3.288171	-1.535442
H	-4.604518	-1.525183	-1.635734
H	-5.977975	-2.339164	-0.900907

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	1.415969
O1	C8	1.415735
N2	C5	1.450109
N2	C3	1.451667
N2	C6	1.449194
C3	H23	1.102151
C3	C4	1.527554
C3	H24	1.095368
C4	C9	1.535469
C4	C10	1.522339
C4	H25	1.095917
C5	C7	1.520238
C5	H27	1.092144
C5	H26	1.105892
C6	H29	1.105634
C6	H28	1.093009
C6	C8	1.519903
C7	H30	1.101398
C7	C11	1.512790
C8	H31	1.101436
C8	C12	1.512189
C9	H33	1.094817
C9	H32	1.094135
C9	C13	1.503181
C10	H34	1.089828
C10	H35	1.091689
C10	H36	1.093448
C11	H39	1.090421
C11	H37	1.091643
C11	H38	1.090949
C12	H40	1.090856
C12	H42	1.090538
C12	H41	1.091668
C13	C17	1.390515
C13	C16	1.392648
C14	C20	1.533843
C14	C15	1.524823
C14	C21	1.534064
C14	C22	1.527780
C15	C19	1.392914
C15	C18	1.396445
C16	C18	1.385708
C16	H43	1.084318
C17	C19	1.389517
C17	H44	1.084662
C18	H45	1.083734
C19	H46	1.081926
C20	H48	1.092474
C20	H47	1.091146
C20	H49	1.091970
C21	H50	1.091180
C21	H52	1.092629
C21	H51	1.092047
C22	H55	1.091609
C22	H53	1.091933
C22	H54	1.091931

Solvation input


CPCM Dielectric	-0.01706923Eh
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	-912.09553022	Eh
Nuclear Repulsion	1858.27870159	Eh
Electronic Energy	-2770.37423181	Eh
One Electron Energy	-4926.84942403	Eh
Two Electron Energy	2156.47519221	Eh
Potential Energy	-1819.67323121	Eh
Kinetic Energy	907.57770100	Eh
Virial Ratio	2.00497790
Dispersion correction	-0.025892383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44276	4.37951	-0.06325
y	2.00813	-2.61019	-0.60206
z	0.15734	-0.00488	0.15246
μ [Debye]			1.58678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09553022	Eh
Final Single Point Energy	-912.1214226
CPCM Dielectric	-0.01706923	Eh
Nuclear Repulsion	1858.27870159	Eh
Dispersion correction	-0.025892383	Eh

Report data

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