difenoconazole_RR_CONF12_gas

Title:	difenoconazole_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466327
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_CONF12_gas
Cl	-0.383819	-0.000461	-1.857579
Cl	7.349291	0.521901	-1.359418
O	-2.913701	-1.005306	-0.738834
O	-3.517199	-0.501516	1.328655
O	2.719829	-0.250477	2.136334
N	-4.336649	1.329483	-0.699627
N	-5.391940	1.778846	-0.007993
N	-6.010267	1.011694	-1.949773
C	-2.644534	-0.130128	0.314085
C	-3.268954	-2.270858	-0.174874
C	-3.004679	1.294909	-0.119918
C	-3.596880	-1.915208	1.288903
C	-1.190406	-0.160159	0.751315
C	-2.165332	-3.294541	-0.323864
C	-0.126036	-0.117883	-0.145306
C	-0.873860	-0.198623	2.108905
C	1.192925	-0.146581	0.274707
C	0.429681	-0.226190	2.556284
C	1.473381	-0.206048	1.635380
C	-4.691278	0.852634	-1.870370
C	-6.409422	1.584747	-0.778804
C	3.795549	-0.064167	1.298251
C	4.546276	-1.160320	0.913321
C	4.134381	1.212702	0.881270
C	5.651894	-0.978538	0.097157
C	5.235180	1.394133	0.061233
C	5.986118	0.296226	-0.332100
H	-4.161282	-2.612842	-0.706313
H	-2.295870	1.669136	-0.856206
H	-3.006272	1.963333	0.737951
H	-4.600390	-2.211151	1.592897
H	-2.879336	-2.371358	1.978703
H	-2.488782	-4.249344	0.093001
H	-1.258763	-2.989965	0.199164
H	-1.917786	-3.459250	-1.371376
H	-1.672035	-0.204205	2.838832
H	1.985936	-0.122541	-0.459762
H	0.649468	-0.260574	3.614640
H	-4.041065	0.429197	-2.617717
H	-7.429088	1.839403	-0.541858
H	4.279208	-2.150324	1.258070
H	3.551236	2.065612	1.202775
H	6.249757	-1.827015	-0.203281
H	5.511761	2.386563	-0.265254
H	-6.592738	0.758019	-2.735149

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	1.735546
Cl2	C27	1.721787
O3	C10	1.430342
O3	C9	1.395359
O4	C9	1.388822
O4	C12	1.416494
O5	C19	1.344084
O5	C22	1.376324
N6	N7	1.339374
N6	C11	1.453066
N6	C20	1.312930
N7	C21	1.291160
N8	C20	1.330916
N8	C21	1.363409
N8	H45	1.010168
C9	C11	1.532577
C9	C13	1.518736
C10	H28	1.093449
C10	C14	1.512649
C10	C12	1.541644
C11	H30	1.087535
C11	H29	1.088382
C12	H31	1.089508
C12	H32	1.094882
C13	C16	1.394536
C13	C15	1.392336
C14	H33	1.090892
C14	H35	1.088894
C14	H34	1.090042
C15	C17	1.384519
C16	H36	1.081623
C16	C18	1.378451
C17	H37	1.081152
C17	C19	1.390548
C18	H38	1.081483
C18	C19	1.392042
C20	H39	1.077313
C21	H40	1.077363
C22	C24	1.385307
C22	C23	1.383226
C23	H41	1.081797
C23	C25	1.386203
C24	C26	1.384607
C24	H42	1.082072
C25	H43	1.080563
C25	C27	1.385998
C26	H44	1.080744
C26	C27	1.387090

Total SCF energy

	Value	Units
Total Energy	-2045.05146620	Eh
Nuclear Repulsion	2756.32168212	Eh
Electronic Energy	-4801.37314832	Eh
One Electron Energy	-8260.42785846	Eh
Two Electron Energy	3459.05471015	Eh
Potential Energy	-4084.15930373	Eh
Kinetic Energy	2039.10783753	Eh
Virial Ratio	2.00291482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.38335	20.50383	-7.87952
y	-10.85127	11.34613	0.49485
z	7.95957	-9.85159	-1.89202
μ [Debye]			20.63581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.0514662	Eh
Dispersion correction	-0.02547242	Eh
Final Single Point Energy	-2045.07693861	Eh
Nuclear Repulsion	2756.32168212	Eh

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