fenpropimorph_CONF6_octanol

Title:	fenpropimorph_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437475
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_CONF6_octanol
O	0.067640	2.893848	-0.127752
N	1.853734	0.753875	0.256451
C	3.084069	0.022328	0.462564
C	3.166486	-1.297912	-0.307580
C	1.505445	1.636478	1.346081
C	1.801994	1.459569	-1.003467
C	0.119272	2.217991	1.116754
C	0.421792	2.061638	-1.217582
C	2.209790	-2.369562	0.239158
C	4.597374	-1.822725	-0.257332
C	-0.287184	3.193961	2.198085
C	0.349121	2.891768	-2.480336
C	0.744848	-2.047471	0.142729
C	-3.450144	-0.867139	-0.109204
C	-1.997713	-1.330504	-0.048063
C	-0.031618	-1.847843	1.280787
C	0.110553	-1.937718	-1.089194
C	-1.369329	-1.498004	1.187628
C	-1.229220	-1.580532	-1.183420
C	-4.349582	-1.896335	0.584798
C	-3.939303	-0.687580	-1.545468
C	-3.579332	0.482672	0.609640
H	3.173196	-0.203218	1.530589
H	3.964619	0.640070	0.211815
H	2.916217	-1.117589	-1.358974
H	2.231242	2.461234	1.474814
H	1.497122	1.067566	2.279508
H	2.006525	0.769179	-1.825045
H	2.564182	2.259996	-1.059052
H	-0.593441	1.379129	1.104345
H	-0.297029	1.230745	-1.289785
H	2.405911	-3.300034	-0.303686
H	2.469573	-2.569578	1.283755
H	4.696648	-2.763560	-0.801362
H	4.918628	-2.003987	0.771675
H	5.298581	-1.112647	-0.699442
H	-1.293826	3.576632	2.023623
H	-0.288614	2.699895	3.170303
H	0.396030	4.043447	2.253294
H	-0.653600	3.294707	-2.629351
H	1.051525	3.726792	-2.453026
H	0.589017	2.279098	-3.350045
H	0.422979	-1.945324	2.260570
H	0.672420	-2.110934	-2.000835
H	-1.924661	-1.334628	2.104047
H	-1.663108	-1.486518	-2.170217
H	-4.076775	-2.039233	1.631751
H	-4.293814	-2.869404	0.092202
H	-5.392697	-1.571628	0.560918
H	-4.973285	-0.337242	-1.542154
H	-3.915985	-1.620972	-2.111188
H	-3.349340	0.051968	-2.091004
H	-2.946567	1.243047	0.146097
H	-3.301366	0.416384	1.662560
H	-4.610620	0.841464	0.568780

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	1.417125
O1	C8	1.416237
N2	C3	1.446156
N2	C6	1.445017
N2	C5	1.444848
C3	H24	1.104468
C3	H23	1.095213
C3	C4	1.530669
C4	C10	1.524924
C4	H25	1.095710
C4	C9	1.537083
C5	C7	1.520600
C5	H27	1.093168
C5	H26	1.106154
C6	H29	1.106663
C6	H28	1.092457
C6	C8	1.520950
C7	H30	1.100819
C7	C11	1.512283
C8	C12	1.512926
C8	H31	1.101045
C9	H33	1.094841
C9	C13	1.503029
C9	H32	1.094953
C10	H35	1.093122
C10	H36	1.091496
C10	H34	1.091327
C11	H38	1.090555
C11	H37	1.090964
C11	H39	1.091538
C12	H41	1.091505
C12	H42	1.090554
C12	H40	1.090878
C13	C16	1.392094
C13	C17	1.389968
C14	C21	1.527865
C14	C15	1.525779
C14	C20	1.532929
C14	C22	1.534736
C15	C19	1.393604
C15	C18	1.396372
C16	C18	1.385834
C16	H43	1.084498
C17	C19	1.389767
C17	H44	1.084798
C18	H45	1.083932
C19	H46	1.082066
C20	H48	1.092073
C20	H49	1.092746
C20	H47	1.091308
C21	H52	1.092061
C21	H50	1.091726
C21	H51	1.091698
C22	H55	1.092683
C22	H54	1.091009
C22	H53	1.092444

Solvation input


CPCM Dielectric	-0.01692543Eh
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	-912.09090625	Eh
Nuclear Repulsion	2008.00353034	Eh
Electronic Energy	-2920.09443659	Eh
One Electron Energy	-5226.79892901	Eh
Two Electron Energy	2306.70449242	Eh
Potential Energy	-1819.66203833	Eh
Kinetic Energy	907.57113207	Eh
Virial Ratio	2.00498008
Dispersion correction	-0.031968400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06862	2.58866	0.52005
y	3.64195	-4.07938	-0.43743
z	-0.53167	0.60684	0.07517
μ [Debye]			1.73782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09090625	Eh
Final Single Point Energy	-912.12287465
CPCM Dielectric	-0.01692543	Eh
Nuclear Repulsion	2008.00353034	Eh
Dispersion correction	-0.031968400	Eh

Report data

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