difenoconazole_RR_CONF44_gas

Title:	difenoconazole_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465317
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_CONF44_gas
Cl	-1.647910	0.896815	-2.796749
Cl	7.420621	-0.944693	2.364454
O	-3.142229	-0.775706	-0.865231
O	-2.670511	-0.674624	1.291860
O	3.008587	0.790636	-1.067571
N	-4.636635	1.135833	0.357132
N	-5.476251	1.326044	-0.668604
N	-6.532816	0.509120	1.049598
C	-2.487832	0.001325	0.078400
C	-2.973639	-2.143821	-0.502037
C	-3.206973	1.348521	0.193338
C	-2.581534	-2.059530	0.987363
C	-1.016828	0.231348	-0.223874
C	-1.951504	-2.852586	-1.363571
C	-0.555712	0.611670	-1.486853
C	-0.064208	0.084261	0.779070
C	0.789305	0.786214	-1.744617
C	1.289288	0.255331	0.548535
C	1.721614	0.596376	-0.728286
C	-5.254650	0.634189	1.401102
C	-6.631819	0.945473	-0.237479
C	4.013507	0.367528	-0.229542
C	4.842340	1.316976	0.341344
C	4.227371	-0.984940	-0.011834
C	5.899440	0.911337	1.140816
C	5.277801	-1.389874	0.794032
C	6.109935	-0.439544	1.368150
H	-3.948791	-2.621837	-0.627313
H	-3.080155	1.943912	-0.707058
H	-2.823098	1.908234	1.045373
H	-3.258529	-2.603414	1.646403
H	-1.565639	-2.429166	1.157087
H	-1.897114	-3.905818	-1.084549
H	-0.956486	-2.422392	-1.249866
H	-2.227622	-2.803452	-2.415553
H	-0.381676	-0.177868	1.779267
H	1.125371	1.070197	-2.732664
H	1.990958	0.125441	1.360685
H	-4.817634	0.383693	2.352905
H	-7.547842	0.967653	-0.804072
H	4.673584	2.368658	0.152159
H	3.588962	-1.724547	-0.477747
H	6.556565	1.646190	1.583953
H	5.456233	-2.442223	0.964671
H	-7.279522	0.163792	1.635911

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	1.729171
Cl2	C27	1.722119
O3	C10	1.425507
O3	C9	1.386525
O4	C9	1.400987
O4	C12	1.420774
O5	C22	1.375201
O5	C19	1.345047
N6	C11	1.454647
N6	C20	1.312807
N6	N7	1.339130
N7	C21	1.290752
N8	C20	1.331505
N8	C21	1.362634
N8	H45	1.010240
C9	C11	1.531441
C9	C13	1.519254
C10	C12	1.542454
C10	H28	1.093213
C10	C14	1.513059
C11	H30	1.089313
C11	H29	1.086870
C12	H32	1.094294
C12	H31	1.090168
C13	C16	1.391049
C13	C15	1.397279
C14	H35	1.088725
C14	H33	1.090921
C14	H34	1.089980
C15	C17	1.380572
C16	C18	1.383605
C16	H36	1.081615
C17	H37	1.081584
C17	C19	1.392181
C18	C19	1.390500
C18	H38	1.081110
C20	H39	1.076875
C21	H40	1.077320
C22	C23	1.383592
C22	C24	1.386472
C23	C25	1.386059
C23	H41	1.081806
C24	C26	1.384484
C24	H42	1.082432
C25	H43	1.080830
C25	C27	1.385954
C26	H44	1.080923
C26	C27	1.387511

Total SCF energy

	Value	Units
Total Energy	-2045.04979640	Eh
Nuclear Repulsion	2739.90920046	Eh
Electronic Energy	-4784.95899686	Eh
One Electron Energy	-8227.78296274	Eh
Two Electron Energy	3442.82396587	Eh
Potential Energy	-4084.14359624	Eh
Kinetic Energy	2039.09379984	Eh
Virial Ratio	2.00292090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24451	14.94255	-8.30197
y	-9.73682	9.76704	0.03022
z	3.87611	-1.86297	2.01314
μ [Debye]			21.71361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.0497964	Eh
Dispersion correction	-0.02536805	Eh
Final Single Point Energy	-2045.07516445	Eh
Nuclear Repulsion	2739.90920046	Eh

Report data

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