fenpropimorph_CONF24_octanol

Title:	fenpropimorph_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437492
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_CONF24_octanol
O	0.188798	2.976615	0.002119
N	1.994049	0.834027	0.311244
C	3.235306	0.095852	0.259679
C	3.106602	-1.334801	-0.264523
C	2.062973	1.999508	1.165790
C	1.486024	1.202681	-0.992059
C	0.690283	2.643967	1.283941
C	0.119146	1.853712	-0.858772
C	2.131247	-2.183404	0.566985
C	4.488515	-1.981196	-0.268339
C	0.720144	3.904667	2.119604
C	-0.427484	2.314384	-2.191437
C	0.667732	-1.919023	0.337941
C	-3.557126	-1.052123	-0.352823
C	-2.092587	-1.410327	-0.123810
C	-0.161261	-1.441336	1.349904
C	0.082188	-2.161676	-0.898868
C	-1.504915	-1.192677	1.125233
C	-1.266802	-1.910538	-1.127118
C	-3.711419	0.469126	-0.224601
C	-4.441558	-1.740694	0.692674
C	-4.045739	-1.468932	-1.739153
H	3.632294	0.041850	1.279229
H	3.999060	0.626557	-0.337427
H	2.753940	-1.314455	-1.301347
H	2.788047	2.749998	0.798583
H	2.394942	1.695136	2.161916
H	1.381788	0.313936	-1.616658
H	2.173246	1.890802	-1.520113
H	0.016751	1.912204	1.757701
H	-0.565034	1.107201	-0.427587
H	2.327023	-3.236956	0.341209
H	2.366806	-2.056348	1.628383
H	5.203533	-1.394815	-0.848604
H	4.456811	-2.981668	-0.702798
H	4.886618	-2.075898	0.745239
H	-0.273935	4.346342	2.202456
H	1.064527	3.679909	3.129568
H	1.391811	4.652891	1.694254
H	-1.406720	2.781561	-2.076933
H	0.238199	3.033978	-2.672358
H	-0.544903	1.463132	-2.862993
H	0.256619	-1.240136	2.329883
H	0.685452	-2.551430	-1.712003
H	-2.099135	-0.801922	1.943065
H	-1.662253	-2.113820	-2.113573
H	-3.106959	0.991265	-0.969801
H	-3.406668	0.828831	0.759788
H	-4.751864	0.767188	-0.375462
H	-4.354653	-2.827580	0.634627
H	-5.490868	-1.483783	0.531228
H	-4.190542	-1.442066	1.711419
H	-3.496223	-0.970257	-2.539824
H	-5.097086	-1.199456	-1.856557
H	-3.966817	-2.546526	-1.896816

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	1.416054
O1	C8	1.416650
N2	C3	1.445088
N2	C6	1.446580
N2	C5	1.446840
C3	H24	1.105217
C3	C4	1.529091
C3	H23	1.095444
C4	H25	1.095349
C4	C10	1.525623
C4	C9	1.537156
C5	H26	1.106259
C5	H27	1.093212
C5	C7	1.521041
C6	H28	1.091264
C6	H29	1.106628
C6	C8	1.519856
C7	C11	1.512808
C7	H30	1.101622
C8	H31	1.100591
C8	C12	1.512289
C9	C13	1.504737
C9	H33	1.094622
C9	H32	1.095114
C10	H35	1.091194
C10	H34	1.091696
C10	H36	1.093067
C11	H39	1.091741
C11	H38	1.090478
C11	H37	1.090933
C12	H42	1.090598
C12	H40	1.090994
C12	H41	1.091895
C13	C16	1.392653
C13	C17	1.389762
C14	C20	1.534420
C14	C15	1.525002
C14	C22	1.527869
C14	C21	1.532780
C15	C18	1.397440
C15	C19	1.392393
C16	C18	1.384816
C16	H43	1.084188
C17	C19	1.391022
C17	H44	1.084907
C18	H45	1.083806
C19	H46	1.082034
C20	H49	1.092761
C20	H48	1.091459
C20	H47	1.092394
C21	H52	1.090885
C21	H51	1.092300
C21	H50	1.091899
C22	H54	1.091665
C22	H55	1.091923
C22	H53	1.091659

Solvation input


CPCM Dielectric	-0.01632189Eh
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	-912.09144007	Eh
Nuclear Repulsion	1997.27680891	Eh
Electronic Energy	-2909.36824898	Eh
One Electron Energy	-5205.22122092	Eh
Two Electron Energy	2295.85297194	Eh
Potential Energy	-1819.66853001	Eh
Kinetic Energy	907.57708994	Eh
Virial Ratio	2.00497407
Dispersion correction	-0.031598117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18165	2.69784	0.51618
y	2.71859	-3.16421	-0.44561
z	-2.09823	2.15351	0.05528
μ [Debye]			1.73900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09144007	Eh
Final Single Point Energy	-912.12303819
CPCM Dielectric	-0.01632189	Eh
Nuclear Repulsion	1997.27680891	Eh
Dispersion correction	-0.031598117	Eh

Report data

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