difenoconazole_RR_CONF3_gas

Title:	difenoconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466343
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_CONF3_gas
Cl	-2.704490	1.108373	1.778734
Cl	7.365551	-0.244369	-1.160538
O	-2.476440	-2.439773	-1.018072
O	-3.711057	-1.237260	0.385155
O	2.227145	1.002978	1.349933
N	-3.591727	0.999447	-1.345015
N	-2.778901	2.047397	-1.537717
N	-4.586011	2.654287	-0.486853
C	-2.682374	-1.149953	-0.544996
C	-2.893916	-3.369579	-0.010111
C	-3.201816	-0.342362	-1.745218
C	-3.488935	-2.457286	1.071677
C	-1.392012	-0.560189	0.018881
C	-1.748288	-4.228810	0.471716
C	-1.303832	0.423131	1.004644
C	-0.185207	-1.000706	-0.521372
C	-0.090115	0.925372	1.434620
C	1.043273	-0.512347	-0.119917
C	1.093417	0.461641	0.870949
C	-4.679749	1.345664	-0.696252
C	-3.390978	3.051857	-1.004459
C	3.425734	0.693477	0.745149
C	4.246660	-0.263103	1.315333
C	3.807202	1.366690	-0.403546
C	5.469375	-0.550704	0.728742
C	5.026682	1.077113	-0.992294
C	5.850900	0.116185	-0.425559
H	-3.668873	-3.998957	-0.456800
H	-4.069140	-0.840768	-2.178497
H	-2.434229	-0.237502	-2.508433
H	-4.439227	-2.813081	1.466620
H	-2.793943	-2.313118	1.906687
H	-0.954792	-3.626773	0.914857
H	-1.324877	-4.814614	-0.342460
H	-2.101934	-4.930689	1.228028
H	-0.202766	-1.769260	-1.281921
H	-0.050916	1.676318	2.211938
H	1.945084	-0.898757	-0.573581
H	-5.482033	0.694800	-0.391956
H	-3.022911	4.063835	-0.981404
H	3.942070	-0.773217	2.219641
H	3.162974	2.122557	-0.833095
H	6.121789	-1.291238	1.169503
H	5.337511	1.600012	-1.885605
H	-5.259413	3.226829	0.001965

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	1.740866
Cl2	C27	1.721732
O3	C10	1.433461
O3	C9	1.389189
O4	C12	1.417432
O4	C9	1.389601
O5	C19	1.344548
O5	C22	1.377741
N6	C11	1.453494
N6	C20	1.313222
N6	N7	1.340156
N7	C21	1.291488
N8	C20	1.328582
N8	H45	1.010058
N8	C21	1.361647
C9	C13	1.526700
C9	C11	1.537061
C10	H28	1.093712
C10	C12	1.535119
C10	C14	1.510926
C11	H30	1.087512
C11	H29	1.090133
C12	H32	1.095920
C12	H31	1.088864
C13	C16	1.393667
C13	C15	1.395143
C14	H35	1.090737
C14	H33	1.090164
C14	H34	1.088727
C15	C17	1.382112
C16	C18	1.381602
C16	H36	1.081396
C17	C19	1.390510
C17	H37	1.081517
C18	H38	1.080919
C18	C19	1.390317
C20	H39	1.076977
C21	H40	1.077081
C22	C24	1.385003
C22	C23	1.383501
C23	C25	1.386303
C23	H41	1.082019
C24	C26	1.384778
C24	H42	1.082071
C25	C27	1.386619
C25	H43	1.080882
C26	C27	1.387050
C26	H44	1.080760

Total SCF energy

	Value	Units
Total Energy	-2045.04916194	Eh
Nuclear Repulsion	2798.11863965	Eh
Electronic Energy	-4843.16780159	Eh
One Electron Energy	-8343.62428469	Eh
Two Electron Energy	3500.45648310	Eh
Potential Energy	-4084.15083178	Eh
Kinetic Energy	2039.10166983	Eh
Virial Ratio	2.00291672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.44223	14.02417	-6.41806
y	-14.92088	16.55253	1.63165
z	-1.14197	0.42398	-0.71799
μ [Debye]			16.93099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04916194	Eh
Dispersion correction	-0.02633527	Eh
Final Single Point Energy	-2045.07549721	Eh
Nuclear Repulsion	2798.11863965	Eh

Report data

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