difenoconazole_RR_CONF124_gas

Title:	difenoconazole_RR_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466330
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_CONF124_gas
Cl	-2.608390	0.644210	2.810932
Cl	7.121470	0.022395	-1.448560
O	-2.916221	-1.800327	-0.976406
O	-3.552853	-1.750160	1.179369
O	2.137000	1.061545	1.436405
N	-3.487125	1.123815	-1.026518
N	-3.565196	0.973016	-2.355255
N	-2.352770	2.709183	-1.845066
C	-3.007422	-0.991801	0.152244
C	-3.360499	-3.122550	-0.648823
C	-4.037221	0.133546	-0.118716
C	-3.286676	-3.105662	0.870252
C	-1.627055	-0.438082	0.494586
C	-2.492207	-4.154638	-1.324210
C	-1.359955	0.277869	1.664935
C	-0.557277	-0.624342	-0.376976
C	-0.098916	0.759874	1.957965
C	0.715823	-0.144835	-0.114299
C	0.952352	0.543671	1.070172
C	-2.749469	2.160263	-0.699978
C	-2.874571	1.947238	-2.847192
C	3.278644	0.781297	0.720307
C	3.823484	-0.493368	0.721634
C	3.907124	1.820932	0.058198
C	5.007105	-0.729315	0.042271
C	5.097512	1.587462	-0.611880
C	5.641089	0.312383	-0.620449
H	-4.400163	-3.237492	-0.978160
H	-4.317693	0.637028	0.803257
H	-4.930538	-0.278614	-0.583403
H	-4.039300	-3.726510	1.353481
H	-2.294969	-3.405947	1.229653
H	-1.452202	-4.068082	-1.008802
H	-2.535587	-4.060485	-2.408211
H	-2.840723	-5.156008	-1.070998
H	-0.719542	-1.172983	-1.293855
H	0.083616	1.292360	2.881910
H	1.509981	-0.324199	-0.825865
H	-2.524302	2.500624	0.298429
H	-2.732100	2.141698	-3.897167
H	3.340355	-1.298476	1.260383
H	3.482957	2.815897	0.084397
H	5.443758	-1.718145	0.041689
H	5.602415	2.396694	-1.120403
H	-1.776721	3.533482	-1.940237

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	1.733812
Cl2	C27	1.720869
O3	C10	1.432818
O3	C9	1.391360
O4	C12	1.415553
O4	C9	1.388376
O5	C22	1.376476
O5	C19	1.343767
N6	C20	1.313388
N6	N7	1.339544
N6	C11	1.451669
N7	C21	1.291539
N8	H45	1.010128
N8	C20	1.330380
N8	C21	1.362752
C9	C11	1.549294
C9	C13	1.526177
C10	C12	1.520962
C10	H28	1.096620
C10	C14	1.508405
C11	H30	1.088037
C11	H29	1.087287
C12	H32	1.096733
C12	H31	1.088763
C13	C15	1.397729
C13	C16	1.392386
C14	H35	1.090102
C14	H34	1.088947
C14	H33	1.090222
C15	C17	1.381454
C16	C18	1.385536
C16	H36	1.080742
C17	C19	1.392869
C17	H37	1.081912
C18	H38	1.081288
C18	C19	1.390309
C20	H39	1.078593
C21	H40	1.077293
C22	C24	1.383552
C22	C23	1.386226
C23	C25	1.384978
C23	H41	1.082526
C24	C26	1.385834
C24	H42	1.081924
C25	H43	1.080949
C25	C27	1.387901
C26	H44	1.080916
C26	C27	1.386137

Total SCF energy

	Value	Units
Total Energy	-2045.04834682	Eh
Nuclear Repulsion	2781.77574087	Eh
Electronic Energy	-4826.82408769	Eh
One Electron Energy	-8310.14038907	Eh
Two Electron Energy	3483.31630138	Eh
Potential Energy	-4084.12746713	Eh
Kinetic Energy	2039.07912031	Eh
Virial Ratio	2.00292741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.62012	15.96209	-3.65803
y	-13.08585	15.25030	2.16445
z	-8.52042	6.42176	-2.09865
μ [Debye]			12.04886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04834682	Eh
Dispersion correction	-0.0256353	Eh
Final Single Point Energy	-2045.07398212	Eh
Nuclear Repulsion	2781.77574087	Eh

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