fenbuconazole_CONF5_gas

Title:	fenbuconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466499
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_CONF5_gas
Cl	-4.554403	-1.446820	-2.453249
N	1.358286	2.329128	1.666077
N	0.437565	3.184718	1.196868
N	2.395788	3.999576	0.701562
N	-1.556886	1.065430	0.398609
C	0.644197	-0.031469	1.259560
C	0.409705	-1.354052	2.023308
C	1.049157	1.052679	2.295016
C	1.735316	-0.119106	0.203729
C	0.143453	-2.558220	1.117915
C	-1.034159	-2.344919	0.209731
C	-0.621005	0.467158	0.703612
C	2.980852	-0.629883	0.566997
C	1.552711	0.354073	-1.090146
C	-2.326952	-2.304538	0.725821
C	-0.859129	-2.139982	-1.154699
C	4.021400	-0.665805	-0.346944
C	2.596994	0.316872	-2.005127
C	2.535268	2.854306	1.340743
C	3.832843	-0.188254	-1.636603
C	-3.413005	-2.030170	-0.084785
C	-1.937270	-1.865033	-1.981462
C	1.093050	4.179173	0.612783
C	-3.210012	-1.798854	-1.438541
H	-0.426579	-1.213029	2.713360
H	1.286256	-1.555262	2.644186
H	0.272345	1.207457	3.045180
H	1.955454	0.747633	2.815118
H	-0.021825	-3.423792	1.763294
H	1.036079	-2.780589	0.530954
H	3.150748	-1.026080	1.561795
H	0.589022	0.732300	-1.408615
H	-0.552643	2.947222	1.184032
H	0.133134	-2.201890	-1.585192
H	4.978477	-1.075231	-0.053245
H	2.437380	0.679482	-3.011467
H	3.470039	2.375526	1.589631
H	4.643932	-0.219225	-2.351133
H	-4.412256	-2.001108	0.326601
H	-1.790726	-1.711592	-3.041644
H	0.592841	5.011728	0.141988
H	-2.496103	-2.492407	1.780160

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	1.720740
N2	C19	1.329263
N2	C8	1.456175
N2	N3	1.341610
N3	H33	1.018372
N3	C23	1.326558
N4	C19	1.318958
N4	C23	1.318053
N5	C12	1.151881
C6	C9	1.520855
C6	C8	1.552913
C6	C7	1.545161
C6	C12	1.469164
C7	H25	1.093357
C7	C10	1.529917
C7	H26	1.092848
C8	H28	1.088546
C8	H27	1.090935
C9	C13	1.394352
C9	C14	1.389732
C10	H29	1.092266
C10	C11	1.502353
C10	H30	1.091216
C11	C16	1.390793
C11	C15	1.392585
C13	H31	1.084186
C13	C17	1.385395
C14	C18	1.388921
C14	H32	1.083132
C15	H42	1.084222
C15	C21	1.382704
C16	H34	1.083394
C16	C22	1.386190
C17	H35	1.081612
C17	C20	1.388103
C18	H36	1.081519
C18	C20	1.385022
C19	H37	1.079339
C20	H38	1.081378
C21	C24	1.388297
C21	H39	1.081011
C22	C24	1.385285
C22	H40	1.081205
C23	H41	1.079354

Total SCF energy

	Value	Units
Total Energy	-1413.87149274	Eh
Nuclear Repulsion	2164.35171697	Eh
Electronic Energy	-3578.22320971	Eh
One Electron Energy	-6206.48011710	Eh
Two Electron Energy	2628.25690739	Eh
Potential Energy	-2822.93790965	Eh
Kinetic Energy	1409.06641691	Eh
Virial Ratio	2.00341011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.01726	-17.07854	2.93871
y	-2.93974	5.53140	2.59166
z	11.74234	-9.04127	2.70107
μ [Debye]			12.09653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87149274	Eh
Dispersion correction	-0.02645422	Eh
Final Single Point Energy	-1413.89794696	Eh
Nuclear Repulsion	2164.35171697	Eh

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