difenoconazole_RS_CONF1_gas

Title:	difenoconazole_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210050
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_CONF1_gas
Cl	0.999375	1.800427	2.118257
Cl	-6.927552	-0.539946	0.820460
O	4.006650	-0.204829	-0.573996
O	3.707726	1.254060	1.076352
O	-2.004678	1.130845	-1.875645
N	2.293208	-2.093440	0.812091
N	0.978308	-2.293169	0.951233
N	1.857938	-3.814970	-0.440973
C	3.101893	0.187731	0.423183
C	4.831665	0.906723	-0.909017
C	2.945419	-0.965546	1.420082
C	4.350559	1.993063	0.064370
C	1.755650	0.550451	-0.194485
C	6.287789	0.527351	-0.739969
C	0.753080	1.218080	0.507875
C	1.446578	0.106974	-1.475393
C	-0.500041	1.429670	-0.039413
C	0.195601	0.291263	-2.037625
C	-0.779653	0.947329	-1.309236
C	2.800146	-3.006510	-0.030142
C	0.763278	-3.333550	0.184778
C	-3.115618	0.719585	-1.199287
C	-3.103204	-0.339063	-0.299065
C	-4.301378	1.383870	-1.479893
C	-4.280787	-0.722766	0.322476
C	-5.477223	0.992347	-0.863626
C	-5.462593	-0.057839	0.040531
H	4.638841	1.200488	-1.946096
H	2.345931	-0.653263	2.272307
H	3.931973	-1.260405	1.780823
H	5.163229	2.565495	0.512198
H	3.657303	2.690190	-0.420019
H	6.538160	-0.345972	-1.341821
H	6.934289	1.345146	-1.060114
H	6.516156	0.302079	0.302662
H	2.195216	-0.430483	-2.039503
H	-1.256932	1.952132	0.530422
H	-0.027307	-0.084331	-3.026912
H	3.842549	-3.040997	-0.304572
H	-0.217487	-3.770413	0.080172
H	-2.186613	-0.869229	-0.072602
H	-4.301231	2.205271	-2.183960
H	-4.273347	-1.544848	1.024494
H	-6.400754	1.510156	-1.081858

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	1.730063
Cl2	C27	1.728242
O3	C10	1.424232
O3	C9	1.402517
O4	C12	1.408356
O4	C9	1.389504
O5	C22	1.364105
O5	C19	1.362051
N6	C11	1.437768
N6	C20	1.341655
N6	N7	1.337241
N7	C21	1.309994
N8	C21	1.349670
N8	C20	1.307725
C9	C11	1.532429
C9	C13	1.524943
C10	C12	1.535930
C10	C14	1.514199
C10	H28	1.094994
C11	H30	1.091038
C11	H29	1.087747
C12	H32	1.096003
C12	H31	1.090257
C13	C15	1.394340
C13	C16	1.390296
C14	H35	1.090861
C14	H34	1.090525
C14	H33	1.089773
C15	C17	1.383693
C16	C18	1.383839
C16	H36	1.080527
C17	C19	1.386826
C17	H37	1.081925
C18	C19	1.382785
C18	H38	1.081410
C20	H39	1.078474
C21	H40	1.078745
C22	C23	1.389708
C22	C24	1.387819
C23	C25	1.385728
C23	H41	1.082821
C24	C26	1.384083
C24	H42	1.081855
C25	C27	1.385022
C25	H43	1.081066
C26	C27	1.385859
C26	H44	1.081046

Total SCF energy

	Value	Units
Total Energy	-2044.66854458	Eh
Nuclear Repulsion	2790.22996364	Eh
Electronic Energy	-4834.89850822	Eh
One Electron Energy	-8350.86525749	Eh
Two Electron Energy	3515.96674927	Eh
Potential Energy	-4083.39243392	Eh
Kinetic Energy	2038.72388934	Eh
Virial Ratio	2.00291587
Dispersion correction	-0.026024939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.26774	-31.57616	1.69157
y	-0.05810	1.15314	1.09504
z	-10.57463	10.06425	-0.51038
μ [Debye]			5.28364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66854458	Eh
Final Single Point Energy	-2044.69456952
Nuclear Repulsion	2790.22996364	Eh
Dispersion correction	-0.026024939	Eh

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