difenoconazole_RR_CONF115_gas

Title:	difenoconazole_RR_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466325
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_CONF115_gas
Cl	-2.454460	0.509694	3.014398
Cl	7.034670	-0.040778	-1.712332
O	-3.008422	-1.601493	-0.927634
O	-3.541161	-1.638403	1.242020
O	2.224567	1.017365	1.447436
N	-3.532194	1.154282	-1.063545
N	-2.921560	2.326434	-0.843682
N	-2.953504	1.861026	-2.969406
C	-3.005084	-0.837621	0.250790
C	-3.136908	-2.991201	-0.578957
C	-3.987042	0.328418	0.045386
C	-3.106155	-2.950008	0.948586
C	-1.598954	-0.346967	0.564648
C	-2.043130	-3.823946	-1.202981
C	-1.271782	0.264119	1.778889
C	-0.576564	-0.472393	-0.369416
C	0.009290	0.700529	2.049616
C	0.715336	-0.034243	-0.128368
C	1.012810	0.549937	1.097100
C	-3.553890	0.853056	-2.341317
C	-2.573550	2.752482	-2.011860
C	3.326148	0.740390	0.673536
C	3.960621	1.789623	0.032187
C	3.826471	-0.550071	0.589405
C	5.110947	1.549362	-0.702779
C	4.969224	-0.792336	-0.154371
C	5.607191	0.258833	-0.797856
H	-4.114538	-3.333011	-0.934017
H	-4.045229	0.972473	0.918881
H	-4.981891	-0.053870	-0.182527
H	-3.789298	-3.656356	1.416905
H	-2.095453	-3.128016	1.334844
H	-1.056760	-3.517839	-0.853845
H	-2.062226	-3.763688	-2.290471
H	-2.181625	-4.872347	-0.936611
H	-0.784157	-0.943826	-1.319915
H	0.241471	1.158402	3.001598
H	1.474609	-0.162473	-0.887381
H	-3.971744	-0.033585	-2.787465
H	-2.060284	3.678611	-2.209877
H	3.571126	2.794870	0.123188
H	3.339287	-1.363527	1.111840
H	5.620815	2.365004	-1.196084
H	5.370607	-1.793818	-0.221392
H	-2.817631	1.941596	-3.967350

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	1.727865
Cl2	C27	1.721549
O3	C10	1.438531
O3	C9	1.404348
O4	C12	1.412672
O4	C9	1.382450
O5	C19	1.345206
O5	C22	1.374452
N6	N7	1.339834
N6	C11	1.455564
N6	C20	1.312977
N7	C21	1.291227
N8	H45	1.010369
N8	C20	1.330775
N8	C21	1.362334
C9	C11	1.538207
C9	C13	1.521989
C10	C14	1.509709
C10	H28	1.094834
C10	C12	1.528408
C11	H29	1.086824
C11	H30	1.089868
C12	H32	1.096540
C12	H31	1.088547
C13	C16	1.390499
C13	C15	1.398159
C14	H33	1.090194
C14	H34	1.089326
C14	H35	1.090540
C15	C17	1.380178
C16	H36	1.081107
C16	C18	1.385310
C17	C19	1.391768
C17	H37	1.081585
C18	H38	1.081221
C18	C19	1.389795
C20	H39	1.076932
C21	H40	1.077204
C22	C23	1.383754
C22	C24	1.386611
C23	C25	1.386056
C23	H41	1.081901
C24	H42	1.082588
C24	C26	1.384839
C25	C27	1.385916
C25	H43	1.081012
C26	C27	1.387815
C26	H44	1.081002

Total SCF energy

	Value	Units
Total Energy	-2045.04885556	Eh
Nuclear Repulsion	2783.94399836	Eh
Electronic Energy	-4828.99285392	Eh
One Electron Energy	-8315.12181214	Eh
Two Electron Energy	3486.12895823	Eh
Potential Energy	-4084.13662378	Eh
Kinetic Energy	2039.08776822	Eh
Virial Ratio	2.00292341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41210	14.68768	-4.72443
y	-13.70281	14.53963	0.83682
z	-10.77174	6.80630	-3.96544
μ [Debye]			15.82158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04885556	Eh
Dispersion correction	-0.02564436	Eh
Final Single Point Energy	-2045.07449992	Eh
Nuclear Repulsion	2783.94399836	Eh

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