difenoconazole_RR_CONF84_gas

Title:	difenoconazole_RR_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465324
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_CONF84_gas
Cl	-0.454169	-1.501308	-1.932816
Cl	7.092324	0.361199	-0.903363
O	-3.002576	-2.286108	-0.639895
O	-3.977564	-0.902470	0.797624
O	1.929895	0.978456	1.786579
N	-3.630656	1.264078	-0.991805
N	-2.725753	2.164978	-1.396749
N	-4.158569	3.072280	-0.033063
C	-3.012261	-0.974164	-0.213683
C	-3.316122	-3.123911	0.471982
C	-3.526842	-0.132521	-1.390847
C	-3.907360	-2.138327	1.499240
C	-1.661717	-0.476840	0.286041
C	-2.104244	-3.877731	0.974999
C	-0.475032	-0.673220	-0.416806
C	-1.573253	0.235306	1.482542
C	0.744301	-0.208104	0.050846
C	-0.374968	0.716066	1.968265
C	0.796864	0.491219	1.250641
C	-4.500119	1.792286	-0.161641
C	-3.055878	3.266448	-0.808769
C	3.126832	0.818122	1.124351
C	3.991291	-0.182245	1.533167
C	3.472752	1.681065	0.097209
C	5.220330	-0.321892	0.908369
C	4.698628	1.538323	-0.531881
C	5.567746	0.536643	-0.123828
H	-4.073204	-3.831226	0.125354
H	-4.509181	-0.485383	-1.705012
H	-2.845423	-0.172051	-2.236912
H	-4.912132	-2.406098	1.824396
H	-3.266395	-2.047646	2.382145
H	-1.332457	-3.202640	1.346262
H	-1.672956	-4.490786	0.185321
H	-2.390572	-4.544103	1.789924
H	-2.467140	0.402582	2.068542
H	1.639168	-0.398951	-0.525295
H	-0.332891	1.250754	2.907655
H	-5.321117	1.287693	0.320119
H	-2.542102	4.207469	-0.913451
H	3.714238	-0.842485	2.344446
H	2.796161	2.469273	-0.207211
H	5.905551	-1.095447	1.225624
H	4.979859	2.209030	-1.331738
H	-4.636464	3.760268	0.531949

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	1.727556
Cl2	C27	1.721277
O3	C10	1.427058
O3	C9	1.379474
O4	C12	1.422862
O4	C9	1.399890
O5	C22	1.377284
O5	C19	1.344763
N6	C20	1.313066
N6	C11	1.456194
N6	N7	1.339571
N7	C21	1.291487
N8	C20	1.331005
N8	H45	1.010421
N8	C21	1.362112
C9	C11	1.535862
C9	C13	1.523491
C10	H28	1.092529
C10	C12	1.541492
C10	C14	1.513248
C11	H30	1.087070
C11	H29	1.090046
C12	H32	1.094797
C12	H31	1.089493
C13	C15	1.393119
C13	C16	1.395203
C14	H34	1.088778
C14	H35	1.090935
C14	H33	1.090522
C15	C17	1.386292
C16	C18	1.379472
C16	H36	1.081855
C17	H37	1.081271
C17	C19	1.389721
C18	C19	1.392383
C18	H38	1.081719
C20	H39	1.077379
C21	H40	1.077239
C22	C24	1.385407
C22	C23	1.383891
C23	C25	1.385789
C23	H41	1.082058
C24	C26	1.385244
C24	H42	1.082460
C25	H43	1.081002
C25	C27	1.386799
C26	H44	1.081069
C26	C27	1.387529

Total SCF energy

	Value	Units
Total Energy	-2045.04802161	Eh
Nuclear Repulsion	2803.58391248	Eh
Electronic Energy	-4848.63193409	Eh
One Electron Energy	-8354.62938172	Eh
Two Electron Energy	3505.99744763	Eh
Potential Energy	-4084.12960808	Eh
Kinetic Energy	2039.08158647	Eh
Virial Ratio	2.00292604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.54479	22.00430	-6.54050
y	-5.72674	8.55719	2.83045
z	13.22491	-12.50566	0.71925
μ [Debye]			18.20659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04802161	Eh
Dispersion correction	-0.02631134	Eh
Final Single Point Energy	-2045.07433295	Eh
Nuclear Repulsion	2803.58391248	Eh

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