difenoconazole_RR_CONF4_gas

Title:	difenoconazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210235
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_RR_CONF4_gas
Cl	1.249205	-1.547561	2.130213
Cl	-6.578609	1.064383	0.914367
O	3.919488	-0.977799	1.002690
O	4.134756	0.309761	-0.789891
O	-1.902321	-1.206751	-1.785732
N	2.004046	2.082491	0.689445
N	2.154841	2.874374	-0.376007
N	0.008508	2.838640	0.274929
C	3.261409	-0.007927	0.249012
C	4.738495	-1.741575	0.131258
C	3.064384	1.229191	1.148570
C	4.764442	-0.897044	-1.157063
C	1.916117	-0.480754	-0.299897
C	4.199278	-3.142126	-0.074836
C	0.949480	-1.115380	0.478476
C	1.555325	-0.131384	-1.597369
C	-0.321453	-1.373923	-0.004330
C	0.291537	-0.379636	-2.103438
C	-0.651582	-0.987317	-1.295056
C	0.714607	2.062948	1.057109
C	0.938016	3.311449	-0.585034
C	-2.958529	-0.648463	-1.119658
C	-2.869076	0.579345	-0.474613
C	-4.158933	-1.343072	-1.144390
C	-3.988591	1.102597	0.152641
C	-5.277275	-0.812364	-0.523723
C	-5.186366	0.406854	0.128519
H	5.731666	-1.793728	0.586946
H	3.992956	1.796798	1.190953
H	2.817800	0.895370	2.155268
H	5.772509	-0.669973	-1.504405
H	4.225182	-1.400204	-1.969732
H	4.861158	-3.706626	-0.733964
H	3.207564	-3.124554	-0.528318
H	4.132708	-3.680723	0.869517
H	2.271442	0.392459	-2.214195
H	-1.056233	-1.853677	0.628698
H	0.029304	-0.076340	-3.107837
H	0.346689	1.482191	1.889586
H	0.710237	4.001620	-1.382000
H	-1.946585	1.148201	-0.456096
H	-4.217199	-2.296461	-1.652524
H	-3.920330	2.058790	0.652637
H	-6.213604	-1.352448	-0.541262

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	1.733450
Cl2	C27	1.728653
O3	C10	1.418986
O3	C9	1.393467
O4	C12	1.409857
O4	C9	1.393908
O5	C22	1.367814
O5	C19	1.361346
N6	C11	1.436396
N6	C20	1.340974
N6	N7	1.336041
N7	C21	1.309729
N8	C21	1.351691
N8	C20	1.308465
C9	C11	1.542234
C9	C13	1.527965
C10	C12	1.540674
C10	C14	1.514851
C10	H28	1.093965
C11	H29	1.089137
C11	H30	1.088890
C12	H32	1.097453
C12	H31	1.090141
C13	C15	1.393916
C13	C16	1.391281
C14	H33	1.091419
C14	H34	1.090620
C14	H35	1.089184
C15	C17	1.383914
C16	C18	1.383797
C16	H36	1.080606
C17	C19	1.387236
C17	H37	1.082030
C18	C19	1.382834
C18	H38	1.081468
C20	H39	1.079657
C21	H40	1.078598
C22	C23	1.389819
C22	C24	1.387106
C23	C25	1.385841
C23	H41	1.083942
C24	C26	1.384763
C24	H42	1.081918
C25	C27	1.385390
C25	H43	1.081185
C26	C27	1.385704
C26	H44	1.081069

Total SCF energy

	Value	Units
Total Energy	-2044.66602569	Eh
Nuclear Repulsion	2850.83695060	Eh
Electronic Energy	-4895.50297630	Eh
One Electron Energy	-8472.07851780	Eh
Two Electron Energy	3576.57554150	Eh
Potential Energy	-4083.38868550	Eh
Kinetic Energy	2038.72265981	Eh
Virial Ratio	2.00291524
Dispersion correction	-0.028392932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.71173	-25.29443	1.41730
y	-7.05422	5.92352	-1.13070
z	-9.85707	9.58371	-0.27336
μ [Debye]			4.66055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66602569	Eh
Final Single Point Energy	-2044.69441863
Nuclear Repulsion	2850.8369506	Eh
Dispersion correction	-0.028392932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License