difenoconazole_RR_CONF96_gas

Title:	difenoconazole_RR_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438526
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_CONF96_gas
Cl	-0.102685	2.153888	0.146559
Cl	-7.458350	-0.735656	-1.747496
O	3.530251	-0.526585	0.097242
O	2.573005	1.288159	-0.793109
O	-2.446426	-2.273408	0.856295
N	4.138225	1.869028	1.481116
N	4.233874	3.155035	1.132379
N	6.274314	2.251728	1.356483
C	2.527396	0.435417	0.301989
C	3.974102	-0.470777	-1.254957
C	2.864368	1.214726	1.577826
C	2.986284	0.507013	-1.885280
C	1.168851	-0.249037	0.439087
C	3.983274	-1.844315	-1.886233
C	-0.041387	0.440247	0.369579
C	1.098459	-1.620498	0.668830
C	-1.261949	-0.206751	0.492652
C	-0.104583	-2.290175	0.790382
C	-1.290840	-1.579165	0.693993
C	5.367124	1.342961	1.603350
C	5.528136	3.341626	1.072629
C	-3.588102	-1.866895	0.226571
C	-4.752741	-1.808271	0.975013
C	-3.612545	-1.579307	-1.132085
C	-5.949416	-1.466069	0.365896
C	-4.806135	-1.226408	-1.738168
C	-5.970503	-1.171165	-0.987384
H	4.985972	-0.049353	-1.265090
H	2.872206	0.519358	2.418505
H	2.112700	1.975243	1.776502
H	3.436332	1.158466	-2.633392
H	2.140870	-0.023674	-2.344936
H	4.649513	-2.521788	-1.353297
H	4.337832	-1.780710	-2.916068
H	2.984336	-2.282400	-1.899116
H	2.016671	-2.185331	0.742147
H	-2.176699	0.367839	0.436917
H	-0.128051	-3.358123	0.959814
H	5.545316	0.315477	1.878381
H	5.952731	4.300499	0.820266
H	-4.723849	-2.037618	2.031822
H	-2.707007	-1.632115	-1.722527
H	-6.860020	-1.422938	0.946783
H	-4.829915	-1.002212	-2.795463

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	1.729179
Cl2	C27	1.726594
O3	C10	1.424275
O3	C9	1.404666
O4	C12	1.404929
O4	C9	1.388700
O5	C19	1.357827
O5	C22	1.365734
N6	C20	1.342341
N6	C11	1.435331
N6	N7	1.335882
N7	C21	1.309007
N8	C20	1.307591
N8	C21	1.351012
C9	C11	1.532525
C9	C13	1.527389
C10	C12	1.526160
C10	H28	1.096167
C10	C14	1.511688
C11	H30	1.087595
C11	H29	1.091027
C12	H31	1.089314
C12	H32	1.098925
C13	C15	1.394496
C13	C16	1.392351
C14	H34	1.091017
C14	H33	1.089433
C14	H35	1.090854
C15	C17	1.386912
C16	H36	1.080521
C16	C18	1.382227
C17	H37	1.081678
C17	C19	1.387405
C18	H38	1.081559
C18	C19	1.386374
C20	H39	1.078479
C21	H40	1.078613
C22	C24	1.388975
C22	C23	1.385636
C23	C25	1.385697
C23	H41	1.081795
C24	H42	1.082317
C24	C26	1.384388
C25	C27	1.385200
C25	H43	1.080967
C26	H44	1.081065
C26	C27	1.386536

Total SCF energy

	Value	Units
Total Energy	-2044.66881050	Eh
Nuclear Repulsion	2709.63321472	Eh
Electronic Energy	-4754.30202522	Eh
One Electron Energy	-8189.32857052	Eh
Two Electron Energy	3435.02654530	Eh
Potential Energy	-4083.38863257	Eh
Kinetic Energy	2038.71982206	Eh
Virial Ratio	2.00291800
Dispersion correction	-0.024371532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.91670	-29.41213	-0.49543
y	-10.84949	9.24677	-1.60272
z	-2.59874	2.17581	-0.42293
μ [Debye]			4.39741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6688105	Eh
Final Single Point Energy	-2044.69318204
Nuclear Repulsion	2709.63321472	Eh
Dispersion correction	-0.024371532	Eh

Report data

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