fenbuconazole_CONF1_octanol

Title:	fenbuconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209245
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF1_octanol
Cl	4.741568	1.170630	0.264180
N	-3.322557	0.572776	0.093994
N	-3.533248	0.787054	1.395945
N	-3.610393	2.715507	0.262584
N	-1.479361	-3.511074	-1.452682
C	-1.589868	-1.204850	-0.226120
C	-1.313074	-1.498924	1.268567
C	-3.063806	-0.737989	-0.431237
C	-0.649088	-0.195266	-0.878378
C	-0.018262	-2.253298	1.591555
C	1.234215	-1.475835	1.304026
C	-1.511580	-2.488311	-0.927902
C	-0.257114	-0.333741	-2.206635
C	-0.217625	0.922876	-0.170640
C	1.660615	-0.480750	2.178884
C	1.951992	-1.673149	0.129400
C	0.577673	0.600837	-2.802208
C	0.621157	1.853458	-0.762894
C	-3.366717	1.733244	-0.568267
C	1.028895	1.693588	-2.078924
C	2.744792	0.327872	1.876461
C	3.035392	-0.872033	-0.194977
C	-3.698489	2.083376	1.450235
C	3.413548	0.133985	0.678744
H	-2.149070	-2.095233	1.640400
H	-1.346951	-0.564794	1.827793
H	-3.289003	-0.714150	-1.496138
H	-3.746986	-1.444225	0.039382
H	0.000282	-3.209514	1.062905
H	-0.059856	-2.499829	2.654855
H	-0.586368	-1.182761	-2.793852
H	-0.508750	1.074785	0.859950
H	1.128388	-0.316076	3.108783
H	1.653502	-2.453095	-0.561588
H	0.879110	0.465893	-3.833085
H	0.963680	2.702963	-0.186277
H	-3.227074	1.805766	-1.635563
H	1.692463	2.415800	-2.536775
H	3.054911	1.105258	2.562271
H	3.568449	-1.025858	-1.123612
H	-3.900680	2.593187	2.379540

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734974
N2	C8	1.435592
N2	C19	1.336872
N2	N3	1.336182
N3	C23	1.307938
N4	C23	1.348282
N4	C19	1.309401
N5	C12	1.149990
C6	C8	1.559656
C6	C7	1.548284
C6	C9	1.526358
C6	C12	1.464889
C7	C10	1.532951
C7	H25	1.092123
C7	H26	1.089257
C8	H28	1.089489
C8	H27	1.088713
C9	C14	1.391867
C9	C13	1.391792
C10	C11	1.501939
C10	H29	1.092778
C10	H30	1.092298
C11	C15	1.391901
C11	C16	1.390641
C13	C17	1.387448
C13	H31	1.083544
C14	C18	1.385750
C14	H32	1.081640
C15	C21	1.385918
C15	H33	1.084018
C16	C22	1.385916
C16	H34	1.083917
C17	C20	1.385946
C17	H35	1.082489
C18	C20	1.386991
C18	H36	1.082344
C19	H37	1.078833
C20	H38	1.082377
C21	C24	1.385407
C21	H39	1.082053
C22	C24	1.385086
C22	H40	1.081746
C23	H41	1.079072

Solvation input


CPCM Dielectric	-0.02913221Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1413.53884343	Eh
Nuclear Repulsion	2179.89557138	Eh
Electronic Energy	-3593.43441481	Eh
One Electron Energy	-6259.29459117	Eh
Two Electron Energy	2665.86017636	Eh
Potential Energy	-2822.28183940	Eh
Kinetic Energy	1408.74299596	Eh
Virial Ratio	2.00340435
Dispersion correction	-0.028028174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.02148	11.52512	-0.49635
y	-4.68671	4.80472	0.11800
z	1.22078	-1.08739	0.13339
μ [Debye]			1.34039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53884343	Eh
Final Single Point Energy	-1413.56687161
CPCM Dielectric	-0.02913221	Eh
Nuclear Repulsion	2179.89557138	Eh
Dispersion correction	-0.028028174	Eh

Report data

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