fenbuconazole_CONF22_water

Title:	fenbuconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209205
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_CONF22_water
Cl	5.283489	-0.234205	3.756884
N	-3.117579	0.698477	0.284641
N	-2.564294	1.307708	1.339540
N	-3.682155	2.787073	0.074298
N	-1.599113	-3.472236	-1.383739
C	-1.537171	-0.937670	-0.742509
C	-0.346666	-0.766522	0.223289
C	-2.891528	-0.687822	-0.012758
C	-1.461791	-0.056857	-1.982447
C	1.015501	-1.063518	-0.402828
C	2.108523	-0.868280	0.608280
C	-1.569356	-2.350224	-1.126596
C	-1.987399	-0.482540	-3.198662
C	-0.954107	1.236970	-1.888946
C	2.571091	-1.930763	1.378350
C	2.647969	0.395411	0.833628
C	-1.994145	0.360184	-4.301271
C	-0.964287	2.080504	-2.989605
C	-3.764268	1.596304	-0.462315
C	-1.481752	1.644861	-4.200887
C	3.546778	-1.746516	2.347084
C	3.622772	0.600868	1.797900
C	-2.932045	2.550082	1.167036
C	4.063915	-0.477225	2.549058
H	-0.509329	-1.428686	1.077084
H	-0.356763	0.245758	0.626781
H	-3.712959	-1.025808	-0.642718
H	-2.926424	-1.259254	0.913430
H	1.187296	-0.410851	-1.260745
H	1.040931	-2.088894	-0.779396
H	-2.400418	-1.478436	-3.302361
H	-0.543981	1.608440	-0.958256
H	2.169158	-2.924450	1.222494
H	2.307597	1.240078	0.246440
H	-2.401957	0.007351	-5.239043
H	-0.564996	3.081476	-2.896034
H	-4.290839	1.334033	-1.366329
H	-1.484984	2.301940	-5.060235
H	3.896882	-2.585163	2.933195
H	4.031774	1.589284	1.956733
H	-2.653785	3.320587	1.868601

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	1.733569
N2	C8	1.435747
N2	N3	1.337946
N2	C19	1.335007
N3	C23	1.307093
N4	C23	1.346442
N4	C19	1.308674
N5	C12	1.151486
C6	C8	1.558603
C6	C7	1.542517
C6	C9	1.522813
C6	C12	1.464195
C7	C10	1.528309
C7	H25	1.092651
C7	H26	1.089779
C8	H27	1.088960
C8	H28	1.088842
C9	C14	1.393009
C9	C13	1.391635
C10	C11	1.501717
C10	H30	1.092633
C10	H29	1.091563
C11	C16	1.392372
C11	C15	1.391347
C13	C17	1.387795
C13	H31	1.083119
C14	C18	1.386760
C14	H32	1.082764
C15	C21	1.387212
C15	H33	1.083169
C16	C22	1.386461
C16	H34	1.083561
C17	C20	1.386729
C17	H35	1.081766
C18	C20	1.387357
C18	H36	1.081727
C19	H37	1.078566
C20	H38	1.081777
C21	C24	1.385397
C21	H39	1.081401
C22	C24	1.386048
C22	H40	1.081423
C23	H41	1.078564

Solvation input


CPCM Dielectric	-0.03481227Eh
Parameters:
Epsilon	78.3550
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	-1413.53408387	Eh
Nuclear Repulsion	2041.33898036	Eh
Electronic Energy	-3454.87306423	Eh
One Electron Energy	-5981.87538372	Eh
Two Electron Energy	2527.00231949	Eh
Potential Energy	-2822.29527050	Eh
Kinetic Energy	1408.76118663	Eh
Virial Ratio	2.00338801
Dispersion correction	-0.022940038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86507	13.02303	-0.84204
y	1.71565	-1.22551	0.49014
z	-15.12421	14.00893	-1.11528
μ [Debye]			3.76419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53408387	Eh
Final Single Point Energy	-1413.55702391
CPCM Dielectric	-0.03481227	Eh
Nuclear Repulsion	2041.33898036	Eh
Dispersion correction	-0.022940038	Eh

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