difenoconazole_RR_CONF67_gas

Title:	difenoconazole_RR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438545
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF67_gas
Cl	0.826004	-0.321434	2.328638
Cl	-6.823041	-1.868292	0.924708
O	3.482435	-0.979567	1.209282
O	4.122804	-0.135238	-0.741570
O	-2.052286	0.126555	-1.816584
N	3.038533	2.521989	0.323733
N	3.624255	2.994722	-0.779100
N	1.731126	4.121158	-0.352105
C	3.225177	0.054531	0.308012
C	3.945052	-2.106207	0.482431
C	3.547881	1.375363	1.019844
C	4.240853	-1.528705	-0.913985
C	1.786132	0.037339	-0.205164
C	2.930825	-3.231563	0.471079
C	0.674122	-0.133006	0.612272
C	1.539298	0.272705	-1.556877
C	-0.621004	-0.120694	0.113066
C	0.263566	0.287877	-2.082649
C	-0.823424	0.080215	-1.244147
C	1.903954	3.198682	0.557605
C	2.808940	3.952588	-1.147212
C	-3.139672	-0.350922	-1.138774
C	-4.136436	0.537235	-0.770772
C	-3.270844	-1.706538	-0.870913
C	-5.277885	0.069393	-0.138101
C	-4.406132	-2.174120	-0.231425
C	-5.405173	-1.283228	0.132116
H	4.864489	-2.447900	0.967433
H	4.627699	1.469816	1.131294
H	3.099772	1.356426	2.012119
H	5.248333	-1.749348	-1.267467
H	3.525647	-1.904304	-1.657082
H	2.001171	-2.925279	-0.010234
H	2.698261	-3.560509	1.483088
H	3.327121	-4.089614	-0.074820
H	2.377445	0.454344	-2.215090
H	-1.452525	-0.253995	0.791425
H	0.102861	0.470283	-3.136475
H	1.252966	2.983957	1.391784
H	3.002398	4.559618	-2.017719
H	-4.024283	1.591310	-0.987069
H	-2.492439	-2.398264	-1.166056
H	-6.061536	0.757479	0.146418
H	-4.516122	-3.229034	-0.022557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.733345
Cl2	C27	1.726514
O3	C10	1.418325
O3	C9	1.395646
O4	C9	1.394048
O4	C12	1.409047
O5	C19	1.356441
O5	C22	1.367413
N6	C11	1.434837
N6	C20	1.341596
N6	N7	1.335211
N7	C21	1.310630
N8	C21	1.349924
N8	C20	1.307059
C9	C13	1.527906
C9	C11	1.534744
C10	C14	1.514996
C10	H28	1.094233
C10	C12	1.539800
C11	H29	1.089656
C11	H30	1.088931
C12	H32	1.097628
C12	H31	1.090252
C13	C15	1.390606
C13	C16	1.394078
C14	H34	1.089245
C14	H33	1.090747
C14	H35	1.091470
C15	C17	1.388060
C16	C18	1.379913
C16	H36	1.081077
C17	H37	1.081373
C17	C19	1.386855
C18	H38	1.081502
C18	C19	1.388437
C20	H39	1.079698
C21	H40	1.078746
C22	C24	1.388038
C22	C23	1.384842
C23	C25	1.386382
C23	H41	1.081867
C24	H42	1.082363
C24	C26	1.384361
C25	H43	1.080982
C25	C27	1.385209
C26	H44	1.081003
C26	C27	1.387059

Total SCF energy

	Value	Units
Total Energy	-2044.66652956	Eh
Nuclear Repulsion	2790.68286375	Eh
Electronic Energy	-4835.34939331	Eh
One Electron Energy	-8351.63864598	Eh
Two Electron Energy	3516.28925266	Eh
Potential Energy	-4083.38755212	Eh
Kinetic Energy	2038.72102257	Eh
Virial Ratio	2.00291629
Dispersion correction	-0.026327971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.37856	-24.12551	0.25304
y	-5.36366	3.92134	-1.44232
z	-8.68545	8.61920	-0.06625
μ [Debye]			3.72589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66652956	Eh
Final Single Point Energy	-2044.69285753
Nuclear Repulsion	2790.68286375	Eh
Dispersion correction	-0.026327971	Eh

Report data

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