difenoconazole_RR_CONF17_gas

Title:	difenoconazole_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466221
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_CONF17_gas
Cl	0.379924	0.885171	1.744473
Cl	-7.398229	0.236843	1.838263
O	3.334155	-0.094791	-1.511634
O	2.753709	1.389513	0.039748
O	-2.853091	-1.190338	-1.559773
N	4.465749	-0.557946	1.001599
N	4.835082	0.512703	1.712846
N	6.651831	-0.452643	1.005582
C	2.540818	0.074559	-0.380176
C	3.572772	1.185526	-2.113850
C	3.077497	-0.867709	0.703519
C	2.867043	2.147133	-1.152660
C	1.080966	-0.238773	-0.648739
C	3.065639	1.250851	-3.534992
C	0.055929	0.093851	0.234005
C	0.719022	-0.923657	-1.809307
C	-1.270967	-0.202431	-0.031036
C	-0.591692	-1.233799	-2.097641
C	-1.599022	-0.864038	-1.209852
C	5.591052	-1.116088	0.578441
C	6.161934	0.554688	1.698330
C	-3.903714	-0.839270	-0.740530
C	-4.387264	-1.761558	0.170920
C	-4.484578	0.411242	-0.867413
C	-5.470682	-1.429079	0.968359
C	-5.566318	0.744876	-0.068800
C	-6.052575	-0.176225	0.847451
H	4.655191	1.349675	-2.101435
H	3.044562	-1.897671	0.352911
H	2.494668	-0.804681	1.622032
H	3.437660	3.050528	-0.942535
H	1.877404	2.435768	-1.522264
H	3.541174	0.497459	-4.161035
H	3.299007	2.225128	-3.965921
H	1.985522	1.112822	-3.584265
H	1.486472	-1.219789	-2.510336
H	-2.032582	0.082944	0.681378
H	-0.846753	-1.759822	-3.007478
H	5.601705	-2.007945	-0.028649
H	6.731954	1.321441	2.200079
H	-3.932984	-2.740554	0.248523
H	-4.107361	1.117979	-1.595035
H	-5.862684	-2.144020	1.677992
H	-6.032924	1.715242	-0.163468
H	4.147148	1.177276	2.046960

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	1.735706
Cl2	C27	1.721371
O3	C9	1.392214
O3	C10	1.434857
O4	C12	1.417275
O4	C9	1.396697
O5	C19	1.342239
O5	C22	1.377758
N6	C20	1.325478
N6	N7	1.337374
N6	C11	1.453289
N7	C21	1.327595
N7	H45	1.013184
N8	C21	1.317048
N8	C20	1.322067
C9	C11	1.533065
C9	C13	1.517060
C10	C12	1.531871
C10	H28	1.094865
C10	C14	1.510330
C11	H30	1.089646
C11	H29	1.088500
C12	H32	1.095127
C12	H31	1.088981
C13	C15	1.393046
C13	C16	1.395345
C14	H34	1.090585
C14	H35	1.090015
C14	H33	1.088881
C15	C17	1.385165
C16	C18	1.377424
C16	H36	1.080794
C17	H37	1.081217
C17	C19	1.391025
C18	C19	1.392697
C18	H38	1.081462
C20	H39	1.078926
C21	H40	1.079159
C22	C23	1.383899
C22	C24	1.384660
C23	H41	1.082047
C23	C25	1.385729
C24	H42	1.082222
C24	C26	1.385372
C25	H43	1.080919
C25	C27	1.386673
C26	H44	1.080876
C26	C27	1.387223

Total SCF energy

	Value	Units
Total Energy	-2045.04147293	Eh
Nuclear Repulsion	2743.65287681	Eh
Electronic Energy	-4788.69434974	Eh
One Electron Energy	-8233.82907682	Eh
Two Electron Energy	3445.13472707	Eh
Potential Energy	-4084.12799673	Eh
Kinetic Energy	2039.08652380	Eh
Virial Ratio	2.00292040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.15874	-21.88737	6.27138
y	1.79798	-1.38875	0.40923
z	-18.75065	19.33480	0.58416
μ [Debye]			16.04333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04147293	Eh
Dispersion correction	-0.02531914	Eh
Final Single Point Energy	-2045.06679207	Eh
Nuclear Repulsion	2743.65287681	Eh

Report data

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