fenbuconazole_CONF19_gas

Title:	fenbuconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437691
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF19_gas
Cl	3.942428	-3.467861	1.122454
N	-3.448163	0.341197	0.276448
N	-3.912820	1.179129	1.212152
N	-4.673954	-0.898188	1.573606
N	-0.674950	-1.889048	-0.229846
C	-1.053500	0.690628	-0.405306
C	-0.750670	1.385527	0.942947
C	-2.564389	0.809352	-0.754442
C	-0.280395	1.301690	-1.567022
C	0.730441	1.616117	1.247336
C	1.561844	0.363961	1.236649
C	-0.780501	-0.745633	-0.294073
C	0.461716	0.532103	-2.454547
C	-0.340564	2.679628	-1.766822
C	1.391861	-0.612577	2.213733
C	2.499210	0.136276	0.236097
C	1.134630	1.127025	-3.513033
C	0.332065	3.273931	-2.821735
C	-3.912355	-0.897870	0.511504
C	1.074553	2.497915	-3.700091
C	2.115416	-1.791056	2.185829
C	3.235700	-1.037476	0.193249
C	-4.641501	0.392923	1.964937
C	3.034028	-1.998599	1.168273
H	-1.204886	0.799561	1.743760
H	-1.269637	2.346339	0.958020
H	-2.805777	1.855015	-0.936806
H	-2.762795	0.257856	-1.673914
H	0.787443	2.090378	2.230833
H	1.146344	2.337108	0.541321
H	0.533637	-0.539360	-2.320007
H	-0.909456	3.306711	-1.090504
H	0.671759	-0.461190	3.009620
H	2.658006	0.884778	-0.530542
H	1.710079	0.510295	-4.190560
H	0.276519	4.346029	-2.955834
H	-3.666187	-1.748944	-0.104654
H	1.601958	2.960540	-4.523553
H	1.965164	-2.545715	2.945169
H	3.960029	-1.201407	-0.592704
H	-5.174806	0.764739	2.825765

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	1.728011
N2	C19	1.343880
N2	N3	1.339245
N2	C8	1.436301
N3	C23	1.309878
N4	C23	1.349504
N4	C19	1.306941
N5	C12	1.150071
C6	C12	1.466202
C6	C7	1.546731
C6	C8	1.555242
C6	C9	1.523375
C7	H25	1.091316
C7	H26	1.092114
C7	C10	1.529547
C8	H27	1.088548
C8	H28	1.090386
C9	C14	1.393648
C9	C13	1.389494
C10	C11	1.503077
C10	H30	1.091449
C10	H29	1.093361
C11	C15	1.391838
C11	C16	1.389820
C13	C17	1.388214
C13	H31	1.082269
C14	C18	1.385087
C14	H32	1.083641
C15	H33	1.083929
C15	C21	1.383157
C16	C22	1.386343
C16	H34	1.083147
C17	C20	1.384897
C17	H35	1.081915
C18	C20	1.387443
C18	H36	1.081879
C19	H37	1.079155
C20	H38	1.081789
C21	C24	1.386486
C21	H39	1.081056
C22	C24	1.383872
C22	H40	1.081318
C23	H41	1.078743

Total SCF energy

	Value	Units
Total Energy	-1413.51080294	Eh
Nuclear Repulsion	2106.62013651	Eh
Electronic Energy	-3520.13093945	Eh
One Electron Energy	-6113.02144780	Eh
Two Electron Energy	2592.89050834	Eh
Potential Energy	-2822.25945497	Eh
Kinetic Energy	1408.74865202	Eh
Virial Ratio	2.00338041
Dispersion correction	-0.024737906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61457	7.91176	0.29720
y	19.96258	-17.95841	2.00417
z	-6.30966	5.22482	-1.08484
μ [Debye]			5.84165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51080294	Eh
Final Single Point Energy	-1413.53554085
Nuclear Repulsion	2106.62013651	Eh
Dispersion correction	-0.024737906	Eh

Report data

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