difenoconazole_RR_CONF60_gas

Title:	difenoconazole_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465320
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_CONF60_gas
Cl	-1.971298	1.687428	2.257789
Cl	7.715160	-0.558191	-1.370366
O	-2.601581	-1.243946	-1.100103
O	-3.405144	-0.427268	0.798450
O	2.820125	0.556294	1.636075
N	-4.324390	0.997492	-1.354134
N	-5.273821	1.679515	-0.700339
N	-6.158358	0.373404	-2.199937
C	-2.492316	-0.162834	-0.210793
C	-3.053414	-2.391099	-0.362557
C	-2.928165	1.101293	-0.956989
C	-3.297357	-1.814617	1.037239
C	-1.067407	0.020886	0.285614
C	-2.062603	-3.529639	-0.401293
C	-0.752670	0.824371	1.385465
C	-0.005314	-0.579610	-0.383010
C	0.550613	0.991767	1.809371
C	1.309645	-0.426703	0.020226
C	1.589043	0.360689	1.131759
C	-4.839528	0.196871	-2.257999
C	-6.389681	1.295843	-1.224244
C	3.934926	0.268405	0.885488
C	4.806385	-0.702625	1.345711
C	4.215447	0.984769	-0.268099
C	5.977093	-0.958604	0.648983
C	5.380114	0.722431	-0.969187
C	6.258416	-0.246638	-0.506272
H	-3.997500	-2.714389	-0.815615
H	-2.310691	1.242878	-1.843062
H	-2.847907	1.983571	-0.326753
H	-4.220083	-2.163121	1.498607
H	-2.463642	-2.036598	1.713444
H	-2.465822	-4.384218	0.143852
H	-1.115239	-3.254995	0.062077
H	-1.868159	-3.857867	-1.421508
H	-0.205237	-1.196331	-1.248171
H	0.772215	1.613216	2.666301
H	2.098562	-0.924938	-0.525921
H	-4.301811	-0.461264	-2.919565
H	-7.366469	1.650716	-0.940220
H	4.581672	-1.246332	2.253565
H	3.540823	1.757513	-0.613730
H	6.667992	-1.708615	1.007387
H	5.611540	1.281365	-1.865009
H	-6.845573	-0.086860	-2.780131

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	1.729413
Cl2	C27	1.722158
O3	C9	1.404142
O3	C10	1.436693
O4	C9	1.386273
O4	C12	1.411869
O5	C19	1.344678
O5	C22	1.374424
N6	C11	1.455315
N6	C20	1.312758
N6	N7	1.339411
N7	C21	1.291055
N8	H45	1.010313
N8	C20	1.331859
N8	C21	1.362491
C9	C11	1.531271
C9	C13	1.520046
C10	C14	1.509795
C10	H28	1.095936
C10	C12	1.533385
C11	H30	1.087223
C11	H29	1.089241
C12	H32	1.096179
C12	H31	1.088916
C13	C15	1.397970
C13	C16	1.391293
C14	H35	1.089211
C14	H33	1.090905
C14	H34	1.089789
C15	C17	1.380675
C16	C18	1.383870
C16	H36	1.081119
C17	C19	1.391314
C17	H37	1.081497
C18	H38	1.081159
C18	C19	1.390523
C20	H39	1.077010
C21	H40	1.077367
C22	C24	1.386590
C22	C23	1.383526
C23	C25	1.386186
C23	H41	1.081810
C24	C26	1.384484
C24	H42	1.082456
C25	H43	1.080885
C25	C27	1.385876
C26	H44	1.080954
C26	C27	1.387371

Total SCF energy

	Value	Units
Total Energy	-2045.05017088	Eh
Nuclear Repulsion	2726.04978880	Eh
Electronic Energy	-4771.09995968	Eh
One Electron Energy	-8200.03614612	Eh
Two Electron Energy	3428.93618644	Eh
Potential Energy	-4084.13933444	Eh
Kinetic Energy	2039.08916357	Eh
Virial Ratio	2.00292337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57067	15.66765	-7.90302
y	-15.18493	14.53335	-0.65158
z	-6.75807	3.62871	-3.12936
μ [Debye]			21.66876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05017088	Eh
Dispersion correction	-0.02487872	Eh
Final Single Point Energy	-2045.07504959	Eh
Nuclear Repulsion	2726.0497888	Eh

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