difenoconazole_RR_CONF13_gas

Title:	difenoconazole_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465187
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_CONF13_gas
Cl	0.690968	-1.780942	-0.079485
Cl	-7.052502	-2.587796	-0.045284
O	2.964198	-0.164036	-1.046558
O	3.236298	1.918017	-0.340553
O	-3.025905	1.651513	0.187386
N	4.489183	0.017987	1.288128
N	5.063291	-0.961661	0.581652
N	6.655594	0.149820	1.563292
C	2.558165	0.739831	-0.058642
C	3.190405	0.577880	-2.252898
C	3.052549	0.238794	1.300819
C	3.260189	2.034213	-1.754260
C	1.054019	0.926777	-0.002049
C	2.110390	0.334363	-3.282441
C	0.151487	-0.133707	-0.016899
C	0.520933	2.211241	0.112904
C	-1.218166	0.063547	0.041764
C	-0.836612	2.437324	0.172586
C	-1.717425	1.358765	0.129866
C	5.482017	0.675599	1.869350
C	6.374490	-0.855641	0.760255
C	-3.954775	0.635236	0.130030
C	-4.403737	0.056703	1.304609
C	-4.451600	0.234913	-1.098764
C	-5.364467	-0.939919	1.250004
C	-5.412991	-0.761136	-1.153749
C	-5.861226	-1.347391	0.020923
H	4.156874	0.251380	-2.646672
H	2.553737	-0.686740	1.587894
H	2.850407	0.984028	2.068232
H	4.177557	2.547038	-2.040694
H	2.408029	2.619185	-2.114726
H	2.049486	-0.718747	-3.551865
H	2.335364	0.894455	-4.191047
H	1.132473	0.655018	-2.923361
H	1.188118	3.061553	0.153846
H	-1.880067	-0.791222	0.020968
H	-1.225910	3.443041	0.252949
H	5.316959	1.524646	2.514552
H	7.087294	-1.521182	0.298273
H	-4.018438	0.389885	2.259299
H	-4.103552	0.706516	-2.008449
H	-5.727876	-1.394696	2.160656
H	-5.814938	-1.076328	-2.106401
H	4.507427	-1.521680	-0.056205

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	1.734457
Cl2	C27	1.721083
O3	C10	1.434178
O3	C9	1.399220
O4	C9	1.388330
O4	C12	1.418675
O5	C22	1.378009
O5	C19	1.342062
N6	N7	1.337318
N6	C11	1.453559
N6	C20	1.325138
N7	C21	1.327547
N7	H45	1.014627
N8	C21	1.317133
N8	C20	1.321892
C9	C11	1.530878
C9	C13	1.516775
C10	C14	1.511850
C10	C12	1.540914
C10	H28	1.093491
C11	H29	1.089880
C11	H30	1.088650
C12	H31	1.089311
C12	H32	1.094671
C13	C16	1.395436
C13	C15	1.392627
C14	H34	1.090817
C14	H33	1.088733
C14	H35	1.089991
C15	C17	1.385027
C16	H36	1.081593
C16	C18	1.377535
C17	H37	1.081284
C17	C19	1.390903
C18	H38	1.081424
C18	C19	1.393178
C20	H39	1.079079
C21	H40	1.079102
C22	C24	1.384568
C22	C23	1.384162
C23	C25	1.385366
C23	H41	1.082081
C24	H42	1.082162
C24	C26	1.385428
C25	C27	1.386882
C25	H43	1.080822
C26	C27	1.387250
C26	H44	1.080950

Total SCF energy

	Value	Units
Total Energy	-2045.04190896	Eh
Nuclear Repulsion	2754.31434197	Eh
Electronic Energy	-4799.35625093	Eh
One Electron Energy	-8255.05497828	Eh
Two Electron Energy	3455.69872735	Eh
Potential Energy	-4084.12639138	Eh
Kinetic Energy	2039.08448242	Eh
Virial Ratio	2.00292162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.48562	-18.28435	6.20127
y	14.70164	-14.46997	0.23167
z	-8.94567	9.28099	0.33532
μ [Debye]			15.79637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04190896	Eh
Dispersion correction	-0.02553043	Eh
Final Single Point Energy	-2045.06743939	Eh
Nuclear Repulsion	2754.31434197	Eh

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