difenoconazole_RR_CONF2_gas

Title:	difenoconazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465194
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF2_gas
Cl	1.921843	-2.613660	-0.852590
Cl	-7.602649	1.729498	0.808157
O	3.199773	0.034451	-1.058632
O	2.480893	1.728416	0.174696
O	-2.902801	-1.574979	-0.301755
N	4.456671	0.156868	1.419617
N	5.404911	-0.260773	0.575038
N	6.348306	1.095389	1.990510
C	2.413595	0.347376	0.055929
C	3.074886	1.109069	-1.999062
C	3.066907	-0.253960	1.304074
C	2.479979	2.246211	-1.145699
C	0.990637	-0.167013	-0.056119
C	2.224331	0.727548	-3.189827
C	0.680808	-1.470175	-0.453033
C	-0.074488	0.659819	0.283745
C	-0.621589	-1.916971	-0.527434
C	-1.391155	0.241497	0.211367
C	-1.668361	-1.057742	-0.198893
C	5.060305	0.980873	2.263948
C	6.538521	0.327505	0.937611
C	-3.994122	-0.777789	-0.031380
C	-4.478637	-0.693769	1.262727
C	-4.611724	-0.102621	-1.069762
C	-5.596117	0.082871	1.523494
C	-5.730838	0.671513	-0.810217
C	-6.214745	0.764711	0.485966
H	4.087063	1.355460	-2.330864
H	3.021056	-1.342672	1.293620
H	2.553738	0.097843	2.197298
H	3.079172	3.155605	-1.157066
H	1.464527	2.495417	-1.468551
H	2.644337	-0.126372	-3.718724
H	2.178767	1.560478	-3.892421
H	1.204826	0.480597	-2.893902
H	0.123089	1.669740	0.616717
H	-0.838847	-2.929680	-0.838158
H	-2.184186	0.926340	0.476928
H	4.536856	1.471199	3.069935
H	7.472718	0.174025	0.419915
H	-3.997552	-1.240718	2.063166
H	-4.233006	-0.191181	-2.079362
H	-5.987449	0.151999	2.528746
H	-6.226519	1.196857	-1.614264
H	5.153346	-0.798833	-0.247271

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	C15	1.734178
Cl2	C27	1.720726
O3	C9	1.399373
O3	C10	1.433461
O4	C9	1.387770
O4	C12	1.418293
O5	C22	1.378258
O5	C19	1.342370
N6	N7	1.336749
N6	C11	1.453814
N6	C20	1.325237
N7	C21	1.327630
N7	H45	1.014389
N8	C20	1.321677
N8	C21	1.316975
C9	C11	1.531760
C9	C13	1.517221
C10	C12	1.541180
C10	H28	1.093299
C10	C14	1.512258
C11	H30	1.088557
C11	H29	1.089727
C12	H32	1.094294
C12	H31	1.089109
C13	C15	1.397056
C13	C16	1.390557
C14	H34	1.090636
C14	H33	1.088722
C14	H35	1.089930
C15	C17	1.378913
C16	C18	1.383417
C16	H36	1.081595
C17	H37	1.081356
C17	C19	1.393537
C18	H38	1.080940
C18	C19	1.390388
C20	H39	1.078904
C21	H40	1.079022
C22	C23	1.384387
C22	C24	1.384024
C23	C25	1.385616
C23	H41	1.082265
C24	H42	1.081925
C24	C26	1.385303
C25	H43	1.080949
C25	C27	1.387109
C26	H44	1.080823
C26	C27	1.386702

Total SCF energy

	Value	Units
Total Energy	-2045.04189222	Eh
Nuclear Repulsion	2737.15175692	Eh
Electronic Energy	-4782.19364915	Eh
One Electron Energy	-8220.71621861	Eh
Two Electron Energy	3438.52256946	Eh
Potential Energy	-4084.13535591	Eh
Kinetic Energy	2039.09346369	Eh
Virial Ratio	2.00291719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.29034	-15.07910	6.21125
y	8.29684	-7.82258	0.47426
z	-7.52513	7.95302	0.42788
μ [Debye]			15.87100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04189222	Eh
Dispersion correction	-0.02540519	Eh
Final Single Point Energy	-2045.06729741	Eh
Nuclear Repulsion	2737.15175692	Eh

Report data

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