difenoconazole_RR_CONF87_gas

Title:	difenoconazole_RR_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210204
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF87_gas
Cl	0.109905	1.045456	1.833767
Cl	-7.134110	-2.572241	1.090544
O	2.816217	0.111613	1.081964
O	3.449897	0.170817	-1.071178
O	-2.689433	-0.483298	-2.094796
N	4.081270	2.541185	0.287213
N	4.466188	2.701390	1.556323
N	6.231154	2.846072	0.179494
C	2.526103	0.688499	-0.147892
C	3.559175	-1.072996	0.871500
C	2.726874	2.209770	-0.054834
C	4.308739	-0.742573	-0.415434
C	1.108997	0.378864	-0.621885
C	2.676273	-2.305067	0.776046
C	-0.012038	0.503377	0.196271
C	0.887683	-0.027247	-1.935497
C	-1.289435	0.213522	-0.260547
C	-0.373703	-0.328161	-2.413282
C	-1.467059	-0.213078	-1.568293
C	5.149534	2.624847	-0.521136
C	5.757913	2.884123	1.444499
C	-3.691004	-0.967136	-1.302837
C	-4.944140	-0.387821	-1.422368
C	-3.495716	-2.044223	-0.447889
C	-6.009426	-0.886560	-0.689984
C	-4.557598	-2.534897	0.292564
C	-5.810870	-1.954870	0.169021
H	4.242684	-1.172860	1.717265
H	2.069249	2.642626	0.695874
H	2.482483	2.657292	-1.019204
H	5.279539	-0.278206	-0.213955
H	4.464374	-1.612473	-1.056908
H	3.291135	-3.204644	0.722592
H	2.034769	-2.284414	-0.105908
H	2.038607	-2.388004	1.655553
H	1.732436	-0.128932	-2.601290
H	-2.131943	0.328800	0.407938
H	-0.514648	-0.651552	-3.435699
H	5.087360	2.524918	-1.593501
H	6.383864	3.059151	2.305412
H	-5.086978	0.448175	-2.093850
H	-2.521161	-2.506416	-0.358242
H	-6.988637	-0.438365	-0.783729
H	-4.409885	-3.373238	0.958781

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	1.729194
Cl2	C27	1.726649
O3	C10	1.414065
O3	C9	1.389068
O4	C12	1.414882
O4	C9	1.404937
O5	C22	1.365446
O5	C19	1.358095
N6	C11	1.435695
N6	C20	1.342243
N6	N7	1.335840
N7	C21	1.309370
N8	C21	1.351163
N8	C20	1.307564
C9	C11	1.537281
C9	C13	1.526019
C10	C12	1.525524
C10	C14	1.518758
C10	H28	1.092005
C11	H30	1.090877
C11	H29	1.087841
C12	H31	1.094844
C12	H32	1.091988
C13	C15	1.393414
C13	C16	1.392653
C14	H33	1.090941
C14	H34	1.090778
C14	H35	1.089509
C15	C17	1.387242
C16	C18	1.381999
C16	H36	1.080383
C17	C19	1.386989
C17	H37	1.081657
C18	C19	1.386607
C18	H38	1.081565
C20	H39	1.078804
C21	H40	1.078712
C22	C24	1.388953
C22	C23	1.385728
C23	C25	1.385627
C23	H41	1.081749
C24	C26	1.384422
C24	H42	1.082320
C25	C27	1.385135
C25	H43	1.080982
C26	C27	1.386501
C26	H44	1.080962

Total SCF energy

	Value	Units
Total Energy	-2044.66715307	Eh
Nuclear Repulsion	2722.98099605	Eh
Electronic Energy	-4767.64814913	Eh
One Electron Energy	-8216.08669914	Eh
Two Electron Energy	3448.43855002	Eh
Potential Energy	-4083.38616555	Eh
Kinetic Energy	2038.71901247	Eh
Virial Ratio	2.00291759
Dispersion correction	-0.025072892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.02296	-26.51719	-0.49423
y	-3.95671	2.96415	-0.99255
z	-8.35246	7.39040	-0.96205
μ [Debye]			3.73131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66715307	Eh
Final Single Point Energy	-2044.69222597
Nuclear Repulsion	2722.98099605	Eh
Dispersion correction	-0.025072892	Eh

Report data

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