difenoconazole_RR_CONF123_gas

Title:	difenoconazole_RR_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466329
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_CONF123_gas
Cl	-2.624104	0.610661	2.823874
Cl	7.034883	-0.071896	-1.537534
O	-2.961815	-1.762771	-1.009299
O	-3.566805	-1.754387	1.149408
O	2.116724	1.044492	1.430503
N	-3.544587	1.150958	-1.015672
N	-3.671136	1.031054	-2.344002
N	-2.421359	2.741833	-1.838739
C	-3.040397	-0.972132	0.133571
C	-3.188882	-3.133509	-0.653244
C	-4.078378	0.147486	-0.112211
C	-3.159187	-3.080406	0.870583
C	-1.658843	-0.417473	0.476893
C	-2.149804	-4.035191	-1.274189
C	-1.382892	0.270045	1.662357
C	-0.595915	-0.580890	-0.407478
C	-0.119255	0.743314	1.958579
C	0.680260	-0.112597	-0.140834
C	0.926103	0.544246	1.059737
C	-2.783907	2.171764	-0.692611
C	-2.987631	2.008807	-2.838470
C	3.248586	0.751544	0.703295
C	3.780599	-0.528371	0.709131
C	3.874316	1.777784	0.018485
C	4.948038	-0.784253	0.009377
C	5.048213	1.524176	-0.673035
C	5.577832	0.243188	-0.679020
H	-4.185869	-3.416774	-1.007681
H	-4.351065	0.637739	0.819321
H	-4.973055	-0.265742	-0.572732
H	-3.857971	-3.766297	1.346331
H	-2.152642	-3.273760	1.261283
H	-1.145500	-3.785571	-0.930111
H	-2.170487	-3.973851	-2.361326
H	-2.349541	-5.072490	-1.004034
H	-0.766969	-1.101838	-1.338955
H	0.070008	1.254256	2.893262
H	1.469643	-0.276301	-0.861493
H	-2.519466	2.489250	0.303686
H	-2.880042	2.225464	-3.888265
H	3.299667	-1.322242	1.266181
H	3.460501	2.777161	0.041490
H	5.374309	-1.777626	0.011282
H	5.550776	2.322103	-1.201314
H	-1.839873	3.562170	-1.934908

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	1.733709
Cl2	C27	1.720268
O3	C10	1.434314
O3	C9	1.391918
O4	C12	1.414999
O4	C9	1.385985
O5	C19	1.343611
O5	C22	1.376867
N6	C20	1.313411
N6	N7	1.339721
N6	C11	1.451940
N7	C21	1.291386
N8	H45	1.010112
N8	C20	1.330424
N8	C21	1.362884
C9	C11	1.546402
C9	C13	1.527812
C10	C12	1.525041
C10	H28	1.095376
C10	C14	1.509399
C11	H30	1.087789
C11	H29	1.087409
C12	H32	1.096889
C12	H31	1.088615
C13	C16	1.392348
C13	C15	1.397911
C14	H35	1.090352
C14	H34	1.089063
C14	H33	1.090562
C15	C17	1.381488
C16	C18	1.385287
C16	H36	1.080877
C17	C19	1.392953
C17	H37	1.081903
C18	H38	1.081330
C18	C19	1.390414
C20	H39	1.078580
C21	H40	1.077305
C22	C24	1.383355
C22	C23	1.386093
C23	C25	1.384935
C23	H41	1.082512
C24	C26	1.385839
C24	H42	1.081909
C25	C27	1.387864
C25	H43	1.080972
C26	C27	1.386168
C26	H44	1.080896

Total SCF energy

	Value	Units
Total Energy	-2045.04808816	Eh
Nuclear Repulsion	2788.10352479	Eh
Electronic Energy	-4833.15161296	Eh
One Electron Energy	-8322.72437987	Eh
Two Electron Energy	3489.57276692	Eh
Potential Energy	-4084.13259196	Eh
Kinetic Energy	2039.08450379	Eh
Virial Ratio	2.00292464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.16270	14.61003	-3.55267
y	-12.49959	14.74225	2.24266
z	-8.17687	6.14935	-2.02752
μ [Debye]			11.85739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04808816	Eh
Dispersion correction	-0.0258852	Eh
Final Single Point Energy	-2045.07397336	Eh
Nuclear Repulsion	2788.10352479	Eh

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