fenbuconazole_CONF15_water

Title:	fenbuconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465525
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_CONF15_water
Cl	-0.772180	-4.909388	-0.780644
N	0.930378	3.343902	-0.347444
N	0.151352	4.156479	-1.086167
N	1.936059	3.580055	-2.189374
N	-2.457045	2.001062	-0.533242
C	-0.286113	1.529687	0.845545
C	-0.717756	1.138204	2.282132
C	0.487229	2.867370	0.946998
C	0.596339	0.474328	0.183491
C	-1.836692	0.100194	2.382351
C	-1.597458	-1.173829	1.620303
C	-1.494772	1.779649	0.058291
C	1.776811	0.098116	0.823899
C	0.289176	-0.099519	-1.043524
C	-0.526805	-2.007055	1.938482
C	-2.423594	-1.538518	0.563858
C	2.618054	-0.845592	0.259087
C	1.127138	-1.055426	-1.604651
C	2.008451	2.981731	-1.010135
C	2.292006	-1.433233	-0.956424
C	-0.266257	-3.153623	1.207962
C	-2.185198	-2.688372	-0.177321
C	0.782938	4.293479	-2.206003
C	-1.100360	-3.481974	0.149015
H	-1.052680	2.040523	2.797715
H	0.171146	0.793036	2.810427
H	-0.134208	3.644933	1.385078
H	1.360315	2.732899	1.582032
H	-2.778360	0.544568	2.055101
H	-1.961814	-0.123342	3.444541
H	2.050053	0.537583	1.775384
H	-0.614438	0.174000	-1.572784
H	0.130965	-1.750753	2.759944
H	-3.265141	-0.910157	0.299065
H	3.526989	-1.126884	0.774173
H	0.861493	-1.502477	-2.553446
H	2.805715	2.345632	-0.660626
H	2.942446	-2.178606	-1.394316
H	0.577588	-3.781891	1.459574
H	-2.835198	-2.950621	-1.001027
H	0.455041	4.890589	-3.039586
H	2.622850	3.508149	-2.932155

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	1.734785
N2	C19	1.316271
N2	C8	1.448808
N2	N3	1.346430
N3	C23	1.292943
N4	C19	1.324325
N4	H42	1.014187
N4	C23	1.356075
N5	C12	1.151045
C6	C12	1.463935
C6	C7	1.550276
C6	C8	1.548466
C6	C9	1.526702
C7	H26	1.090130
C7	H25	1.091870
C7	C10	1.529551
C8	H28	1.087948
C8	H27	1.087521
C9	C13	1.394694
C9	C14	1.388962
C10	H30	1.092644
C10	H29	1.091467
C10	C11	1.503690
C11	C16	1.389811
C11	C15	1.393485
C13	H31	1.083105
C13	C17	1.384661
C14	C18	1.389533
C14	H32	1.082334
C15	C21	1.384255
C15	H33	1.083121
C16	C22	1.388648
C16	H34	1.083122
C17	H35	1.081943
C17	C20	1.388919
C18	C20	1.385588
C18	H36	1.081958
C19	H37	1.078150
C20	H38	1.081851
C21	C24	1.387412
C21	H39	1.081713
C22	C24	1.383175
C22	H40	1.081557
C23	H41	1.076530

Solvation input


CPCM Dielectric	-0.13380674Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.98645812	Eh
Nuclear Repulsion	2199.32724386	Eh
Electronic Energy	-3613.31370198	Eh
One Electron Energy	-6277.22099993	Eh
Two Electron Energy	2663.90729795	Eh
Potential Energy	-2823.02432765	Eh
Kinetic Energy	1409.03786953	Eh
Virial Ratio	2.00351203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.52817	-1.09547	5.43270
y	13.60551	-7.35544	6.25006
z	8.64036	-9.45314	-0.81278
μ [Debye]			21.15016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98645812	Eh
Dispersion correction	-0.02830687	Eh
Final Single Point Energy	-1414.01476499	Eh
CPCM Dielectric	-0.13380674	Eh
Nuclear Repulsion	2199.32724386	Eh

Report data

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