difenoconazole_RR_CONF52_gas

Title:	difenoconazole_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466235
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_CONF52_gas
Cl	0.427361	1.815357	1.672168
Cl	-7.116888	-0.278463	1.641163
O	3.668725	0.897652	-1.336376
O	2.670119	2.558814	-0.221366
O	-2.128302	-1.510844	-1.162695
N	3.672212	-0.690920	1.040976
N	4.350275	-1.340533	0.088464
N	3.612793	-2.830472	1.492963
C	2.787525	1.184747	-0.270935
C	3.791002	2.066377	-2.173430
C	3.490571	0.751291	1.027859
C	2.752184	3.002904	-1.561761
C	1.459853	0.468261	-0.470669
C	3.558530	1.728824	-3.625581
C	0.353777	0.702677	0.346762
C	1.292102	-0.460748	-1.498051
C	-0.858701	0.062124	0.151752
C	0.096495	-1.112332	-1.715747
C	-0.994482	-0.846090	-0.892694
C	3.236846	-1.622801	1.877098
C	4.290361	-2.634005	0.381025
C	-3.287435	-1.193613	-0.486528
C	-3.984694	-0.038620	-0.803233
C	-3.759247	-2.068849	0.475115
C	-5.167725	0.246792	-0.142076
C	-4.946999	-1.787124	1.131314
C	-5.643947	-0.628775	0.823561
H	4.799721	2.468346	-2.036330
H	2.895400	1.001444	1.902798
H	4.463719	1.236778	1.116886
H	3.055963	4.047900	-1.562879
H	1.783626	2.914508	-2.067664
H	3.667100	2.627905	-4.232937
H	2.556483	1.332541	-3.791220
H	4.285964	1.005884	-3.993087
H	2.113816	-0.669753	-2.168228
H	-1.686760	0.283873	0.810872
H	-0.007395	-1.817794	-2.528984
H	2.654968	-1.387626	2.755129
H	4.748240	-3.397021	-0.229425
H	-3.617309	0.632404	-1.569129
H	-3.213495	-2.974915	0.702275
H	-5.721441	1.143142	-0.383975
H	-5.329223	-2.468068	1.878700
H	4.669522	-0.833028	-0.733949

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	1.732101
Cl2	C27	1.720682
O3	C9	1.412127
O3	C10	1.442751
O4	C9	1.379964
O4	C12	1.414429
O5	C22	1.378922
O5	C19	1.341770
N6	C11	1.453664
N6	C20	1.325536
N6	N7	1.337552
N7	H45	1.017764
N7	C21	1.327498
N8	C20	1.321879
N8	C21	1.316854
C9	C11	1.539163
C9	C13	1.521827
C10	H28	1.094481
C10	C14	1.508883
C10	C12	1.526553
C11	H29	1.087347
C11	H30	1.091165
C12	H31	1.088255
C12	H32	1.096292
C13	C15	1.395188
C13	C16	1.395246
C14	H35	1.089432
C14	H33	1.090420
C14	H34	1.090218
C15	C17	1.385078
C16	H36	1.080756
C16	C18	1.378923
C17	H37	1.081339
C17	C19	1.390740
C18	H38	1.081584
C18	C19	1.392312
C20	H39	1.079272
C21	H40	1.079118
C22	C24	1.383258
C22	C23	1.385814
C23	C25	1.384973
C23	H41	1.082516
C24	C26	1.385901
C24	H42	1.081851
C25	H43	1.080999
C25	C27	1.387754
C26	C27	1.386442
C26	H44	1.080910

Total SCF energy

	Value	Units
Total Energy	-2045.04159948	Eh
Nuclear Repulsion	2787.77883342	Eh
Electronic Energy	-4832.82043290	Eh
One Electron Energy	-8321.45546566	Eh
Two Electron Energy	3488.63503276	Eh
Potential Energy	-4084.11157513	Eh
Kinetic Energy	2039.06997566	Eh
Virial Ratio	2.00292860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.95992	-24.06153	5.89839
y	2.88902	-3.37473	-0.48571
z	-19.78960	19.03991	-0.74970
μ [Debye]			15.16348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04159948	Eh
Dispersion correction	-0.02590034	Eh
Final Single Point Energy	-2045.06749982	Eh
Nuclear Repulsion	2787.77883342	Eh

Report data

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