fenbuconazole_CONF56_octanol

Title:	fenbuconazole_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466548
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF56_octanol
Cl	-4.962401	-3.008459	2.765411
N	0.665192	3.151865	-1.231294
N	-0.571980	3.351729	-0.746346
N	-0.312323	4.368443	-2.650877
N	1.151453	0.494848	-3.334628
C	1.433003	0.805593	-0.756025
C	0.153234	0.280999	-0.063676
C	1.632348	2.328514	-0.530972
C	2.673233	0.093827	-0.221872
C	-0.068303	-1.219282	-0.249490
C	-1.290283	-1.678769	0.494509
C	1.291888	0.604871	-2.198834
C	3.469120	-0.718488	-1.021403
C	3.006510	0.249688	1.123091
C	-1.193302	-2.132927	1.806731
C	-2.549808	-1.633353	-0.096406
C	4.578052	-1.362404	-0.487855
C	4.117335	-0.389012	1.651966
C	0.833848	3.761520	-2.384129
C	4.907829	-1.198786	0.847997
C	-2.315087	-2.539460	2.513517
C	-3.683967	-2.035332	0.593475
C	-1.157697	4.096489	-1.626103
C	-3.554895	-2.488693	1.896872
H	-0.716627	0.823793	-0.437922
H	0.236987	0.518318	0.999291
H	1.552800	2.562819	0.528465
H	2.618708	2.628334	-0.879466
H	0.803213	-1.772481	0.105812
H	-0.178895	-1.450246	-1.312166
H	3.235563	-0.868166	-2.067942
H	2.400563	0.865575	1.776507
H	-0.224055	-2.179269	2.289308
H	-2.653549	-1.285778	-1.117694
H	5.182748	-1.995112	-1.124556
H	4.362818	-0.253555	2.697305
H	1.729336	3.769586	-2.984696
H	5.773524	-1.699490	1.261612
H	-2.218816	-2.897218	3.529986
H	-4.653650	-1.999900	0.114880
H	-2.169503	4.460924	-1.566285
H	-0.506840	4.939813	-3.466477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.733664
N2	C19	1.314972
N2	C8	1.450430
N2	N3	1.343769
N3	C23	1.292944
N4	C23	1.356015
N4	H42	1.014645
N4	C19	1.324091
N5	C12	1.149720
C6	C8	1.552313
C6	C12	1.463523
C6	C9	1.526467
C6	C7	1.546724
C7	H26	1.092352
C7	H25	1.091487
C7	C10	1.527890
C8	H28	1.088231
C8	H27	1.087949
C9	C14	1.394379
C9	C13	1.390159
C10	H30	1.093094
C10	C11	1.502630
C10	H29	1.091700
C11	C16	1.391994
C11	C15	1.391974
C13	C17	1.388896
C13	H31	1.082680
C14	H32	1.083255
C14	C18	1.386210
C15	H33	1.083729
C15	C21	1.386801
C16	C22	1.387025
C16	H34	1.083790
C17	H35	1.082296
C17	C20	1.385649
C18	C20	1.388157
C18	H36	1.082287
C19	H37	1.078260
C20	H38	1.082224
C21	C24	1.385623
C21	H39	1.081882
C22	C24	1.386016
C22	H40	1.081940
C23	H41	1.077099

Solvation input


CPCM Dielectric	-0.11685838Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.99381756	Eh
Nuclear Repulsion	2028.52868827	Eh
Electronic Energy	-3442.52250584	Eh
One Electron Energy	-5936.10919045	Eh
Two Electron Energy	2493.58668462	Eh
Potential Energy	-2823.01029189	Eh
Kinetic Energy	1409.01647433	Eh
Virial Ratio	2.00353249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.36894	-18.26992	2.09902
y	8.25960	-0.54379	7.71582
z	-5.32333	2.16279	-3.16053
μ [Debye]			21.85483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99381756	Eh
Dispersion correction	-0.02170235	Eh
Final Single Point Energy	-1414.01551991	Eh
CPCM Dielectric	-0.11685838	Eh
Nuclear Repulsion	2028.52868827	Eh

Report data

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