difenoconazole_RS_CONF124_gas

Title:	difenoconazole_RS_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210026
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF124_gas
Cl	2.083245	1.008115	3.081942
Cl	-6.573259	1.018993	-2.940515
O	3.368614	-0.025762	-1.122141
O	3.838576	1.182932	0.689084
O	-2.479285	0.403950	1.197305
N	2.890338	-2.331822	0.763801
N	2.925257	-3.022644	-0.378956
N	1.359774	-3.857821	0.994635
C	3.121055	0.072617	0.250027
C	3.802953	1.236191	-1.612676
C	3.694465	-1.160086	0.964268
C	3.763844	2.119420	-0.359872
C	1.621283	0.212553	0.503173
C	5.181875	1.099352	-2.225524
C	1.080294	0.611723	1.724371
C	0.718970	-0.140697	-0.494857
C	-0.286133	0.692447	1.928572
C	-0.652246	-0.081781	-0.315754
C	-1.155244	0.344475	0.904823
C	1.942226	-2.837881	1.567486
C	1.995459	-3.927012	-0.194563
C	-3.394801	0.545079	0.193168
C	-3.349044	1.624779	-0.678737
C	-4.415259	-0.387150	0.101059
C	-4.327775	1.767927	-1.647188
C	-5.401199	-0.239020	-0.861973
C	-5.350416	0.835111	-1.734948
H	3.093205	1.593571	-2.366331
H	3.746329	-0.962727	2.034205
H	4.703351	-1.350442	0.599518
H	4.611406	2.800930	-0.281904
H	2.838076	2.704334	-0.304878
H	5.190080	0.331655	-2.998528
H	5.491100	2.039369	-2.684429
H	5.922061	0.829559	-1.470800
H	1.104152	-0.492907	-1.441104
H	-0.680341	1.013943	2.882874
H	-1.310867	-0.383157	-1.118825
H	1.723267	-2.434692	2.544834
H	1.772544	-4.671709	-0.942548
H	-2.557228	2.358747	-0.601165
H	-4.442443	-1.223653	0.786544
H	-4.299232	2.608584	-2.326325
H	-6.201263	-0.962441	-0.933882

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	C15	1.733792
Cl2	C27	1.727006
O3	C10	1.421900
O3	C9	1.397787
O4	C12	1.408156
O4	C9	1.392985
O5	C22	1.366154
O5	C19	1.357265
N6	C11	1.435191
N6	C20	1.341984
N6	N7	1.335795
N7	C21	1.310117
N8	C21	1.350213
N8	C20	1.306785
C9	C11	1.535740
C9	C13	1.527410
C10	C12	1.533343
C10	C14	1.515168
C10	H28	1.095198
C11	H30	1.089554
C11	H29	1.089222
C12	H32	1.096447
C12	H31	1.090365
C13	C15	1.394034
C13	C16	1.391049
C14	H35	1.090996
C14	H34	1.090801
C14	H33	1.089477
C15	C17	1.383957
C16	C18	1.384118
C16	H36	1.080648
C17	C19	1.387264
C17	H37	1.081412
C18	C19	1.387267
C18	H38	1.081449
C20	H39	1.079682
C21	H40	1.078771
C22	C23	1.388547
C22	C24	1.385233
C23	C25	1.384306
C23	H41	1.082450
C24	C26	1.386164
C24	H42	1.081835
C25	C27	1.386954
C25	H43	1.081086
C26	C27	1.385071
C26	H44	1.081023

Total SCF energy

	Value	Units
Total Energy	-2044.66711006	Eh
Nuclear Repulsion	2758.40840199	Eh
Electronic Energy	-4803.07551205	Eh
One Electron Energy	-8287.11747268	Eh
Two Electron Energy	3484.04196062	Eh
Potential Energy	-4083.38444900	Eh
Kinetic Energy	2038.71733894	Eh
Virial Ratio	2.00291839
Dispersion correction	-0.025347053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87462	-24.43582	0.43880
y	0.80519	0.53656	1.34175
z	-8.39113	8.06615	-0.32498
μ [Debye]			3.68206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66711006	Eh
Final Single Point Energy	-2044.69245711
Nuclear Repulsion	2758.40840199	Eh
Dispersion correction	-0.025347053	Eh

Report data

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