fenpropimorph_CONF40_octanol

Title:	fenpropimorph_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437480
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_CONF40_octanol
O	2.663487	4.465100	-0.292660
N	2.463877	1.722005	0.354774
C	2.858714	0.327483	0.393391
C	1.732589	-0.655116	0.066746
C	3.431904	2.583261	1.004709
C	2.209602	2.198267	-0.990615
C	2.933484	4.019609	1.024215
C	1.730455	3.640701	-0.966050
C	0.556738	-0.474921	1.035743
C	2.277982	-2.076734	0.094513
C	3.940075	4.965651	1.640918
C	1.538333	4.195842	-2.360461
C	-0.675083	-1.239672	0.643500
C	-4.280384	-3.432095	-0.486219
C	-3.020891	-2.654284	-0.117427
C	-1.025917	-2.441659	1.254228
C	-1.512859	-0.767996	-0.361462
C	-2.170916	-3.130525	0.883351
C	-2.660426	-1.457480	-0.732844
C	-5.187330	-3.538463	0.745763
C	-3.893047	-4.839509	-0.955906
C	-5.071688	-2.756731	-1.605353
H	3.218151	0.110551	1.405053
H	3.709838	0.133371	-0.282753
H	1.371626	-0.460180	-0.949241
H	4.419648	2.548197	0.509526
H	3.577503	2.245319	2.033985
H	1.434759	1.589968	-1.461111
H	3.110417	2.121065	-1.627522
H	2.004265	4.047265	1.614766
H	0.768480	3.667587	-0.430343
H	0.877956	-0.776684	2.038232
H	0.313407	0.587834	1.095058
H	3.110411	-2.195801	-0.601974
H	1.517692	-2.807325	-0.184873
H	2.640777	-2.342151	1.090932
H	4.880252	4.968196	1.086168
H	3.557217	5.986826	1.667614
H	4.156327	4.669638	2.667952
H	2.470578	4.181072	-2.928284
H	0.803530	3.602230	-2.905359
H	1.173680	5.223537	-2.330296
H	-0.400598	-2.840959	2.045207
H	-1.279164	0.168887	-0.856104
H	-2.403833	-4.056066	1.397114
H	-3.277360	-1.034722	-1.514500
H	-6.102691	-4.082747	0.501602
H	-5.477285	-2.551516	1.112149
H	-4.704072	-4.068377	1.568201
H	-3.369281	-5.402501	-0.181797
H	-3.244584	-4.800422	-1.833582
H	-4.783754	-5.410917	-1.227367
H	-5.413212	-1.757728	-1.326712
H	-5.960028	-3.347328	-1.837270
H	-4.492550	-2.669619	-2.526834

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	1.415499
O1	C7	1.416164
N2	C3	1.449855
N2	C6	1.449673
N2	C5	1.449570
C3	H23	1.095315
C3	C4	1.529822
C3	H24	1.104202
C4	C10	1.522899
C4	H25	1.095684
C4	C9	1.534292
C5	H27	1.093075
C5	C7	1.520493
C5	H26	1.105475
C6	H28	1.091685
C6	H29	1.105929
C6	C8	1.520132
C7	C11	1.512793
C7	H30	1.101346
C8	C12	1.513101
C8	H31	1.101409
C9	H32	1.095092
C9	C13	1.502026
C9	H33	1.091868
C10	H35	1.090807
C10	H36	1.093123
C10	H34	1.091883
C11	H37	1.091644
C11	H39	1.090499
C11	H38	1.090913
C12	H40	1.091660
C12	H42	1.090889
C12	H41	1.090516
C13	C17	1.390790
C13	C16	1.393142
C14	C21	1.533444
C14	C22	1.527985
C14	C20	1.533507
C14	C15	1.525556
C15	C19	1.393202
C15	C18	1.396717
C16	H43	1.084487
C16	C18	1.386762
C17	H44	1.084912
C17	C19	1.389325
C18	H45	1.083895
C19	H46	1.081812
C20	H49	1.091216
C20	H47	1.092587
C20	H48	1.091960
C21	H50	1.091117
C21	H51	1.091947
C21	H52	1.092500
C22	H55	1.091841
C22	H54	1.091668
C22	H53	1.091919

Solvation input


CPCM Dielectric	-0.01691436Eh
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	-912.09608169	Eh
Nuclear Repulsion	1830.03631603	Eh
Electronic Energy	-2742.13239773	Eh
One Electron Energy	-4870.28342673	Eh
Two Electron Energy	2128.15102900	Eh
Potential Energy	-1819.66141928	Eh
Kinetic Energy	907.56533759	Eh
Virial Ratio	2.00499220
Dispersion correction	-0.025798266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60623	1.62499	0.01875
y	-4.41171	3.77194	-0.63977
z	-2.93987	3.01991	0.08004
μ [Debye]			1.63954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09608169	Eh
Final Single Point Energy	-912.12187996
CPCM Dielectric	-0.01691436	Eh
Nuclear Repulsion	1830.03631603	Eh
Dispersion correction	-0.025798266	Eh

Report data

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