fenbuconazole_CONF97_octanol

Title:	fenbuconazole_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465521
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_CONF97_octanol
Cl	-4.763116	-4.621449	2.320365
N	1.344705	3.172444	-0.646319
N	0.927005	3.794981	-1.762000
N	2.944804	4.413865	-1.237883
N	0.135003	0.753042	-3.092369
C	0.760523	0.759826	-0.553643
C	-0.168511	-0.261456	0.151549
C	0.501852	2.181404	-0.003868
C	2.225293	0.380514	-0.349991
C	-1.669112	-0.022645	-0.028573
C	-2.457274	-1.161781	0.555092
C	0.423527	0.755483	-1.979797
C	2.720595	0.287316	0.951504
C	3.092428	0.153544	-1.412975
C	-2.688597	-2.317562	-0.186588
C	-2.948026	-1.102434	1.855421
C	4.051591	-0.023053	1.180196
C	4.425492	-0.164075	-1.181698
C	2.566580	3.535893	-0.320305
C	4.910458	-0.250691	0.112769
C	-3.393977	-3.385338	0.346481
C	-3.655576	-2.160525	2.407319
C	1.916000	4.551228	-2.111612
C	-3.873732	-3.295785	1.644139
H	0.073170	-0.261521	1.215832
H	0.094034	-1.249876	-0.230788
H	-0.526330	2.496616	-0.164763
H	0.700546	2.202212	1.065811
H	-1.913137	0.078285	-1.088983
H	-1.970372	0.907559	0.456999
H	2.073623	0.463162	1.802411
H	2.745571	0.216109	-2.436520
H	-2.319232	-2.388478	-1.203132
H	-2.783810	-0.213563	2.453184
H	4.416509	-0.089324	2.196931
H	5.082654	-0.342320	-2.022869
H	3.141773	3.198036	0.527619
H	5.949419	-0.495420	0.291807
H	-3.569873	-4.272347	-0.247603
H	-4.034258	-2.093816	3.418545
H	1.933519	5.205296	-2.967512
H	3.839033	4.892721	-1.267143

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	1.733687
N2	C19	1.315811
N2	N3	1.344161
N2	C8	1.450967
N3	C23	1.293155
N4	C19	1.325080
N4	H42	1.014793
N4	C23	1.356727
N5	C12	1.149377
C6	C9	1.526729
C6	C8	1.545978
C6	C12	1.465435
C6	C7	1.550296
C7	H25	1.091379
C7	C10	1.530124
C7	H26	1.091827
C8	H28	1.088175
C8	H27	1.087384
C9	C14	1.390458
C9	C13	1.395672
C10	H29	1.092797
C10	H30	1.091704
C10	C11	1.503162
C11	C16	1.391120
C11	C15	1.392634
C13	H31	1.083299
C13	C17	1.385705
C14	C18	1.389759
C14	H32	1.082529
C15	H33	1.083892
C15	C21	1.386315
C16	H34	1.083688
C16	C22	1.387363
C17	C20	1.388838
C17	H35	1.082269
C18	C20	1.385041
C18	H36	1.082221
C19	H37	1.078874
C20	H38	1.082306
C21	H39	1.081971
C21	C24	1.386399
C22	C24	1.385226
C22	H40	1.081863
C23	H41	1.077347

Solvation input


CPCM Dielectric	-0.12122991Eh
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	-1413.99327792	Eh
Nuclear Repulsion	2021.89121955	Eh
Electronic Energy	-3435.88449747	Eh
One Electron Energy	-5922.22897880	Eh
Two Electron Energy	2486.34448133	Eh
Potential Energy	-2822.99941238	Eh
Kinetic Energy	1409.00613447	Eh
Virial Ratio	2.00353948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.55231	-12.36425	6.18805
y	14.19983	-6.57505	7.62478
z	-1.58313	1.98693	0.40380
μ [Debye]			24.98115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99327792	Eh
Dispersion correction	-0.02211561	Eh
Final Single Point Energy	-1414.01539353	Eh
CPCM Dielectric	-0.12122991	Eh
Nuclear Repulsion	2021.89121955	Eh

Report data

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