difenoconazole_RR_CONF15_gas

Title:	difenoconazole_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465189
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_CONF15_gas
Cl	1.996100	-2.355977	-1.279036
Cl	-7.726962	1.393135	0.716163
O	3.168654	0.336177	-0.968555
O	2.467434	1.677653	0.651474
O	-2.844771	-1.596282	-0.493720
N	4.549460	-0.148605	1.328464
N	5.423208	-0.547598	0.398389
N	6.502195	0.718928	1.799333
C	2.422163	0.361636	0.211087
C	3.031005	1.606007	-1.615513
C	3.138391	-0.487680	1.268981
C	2.440624	2.497255	-0.506376
C	1.009762	-0.156323	0.023980
C	2.170594	1.522211	-2.856275
C	0.729963	-1.353249	-0.640342
C	-0.072320	0.544250	0.545023
C	-0.560101	-1.810311	-0.804296
C	-1.378391	0.111618	0.393639
C	-1.625418	-1.072353	-0.292342
C	5.233966	0.623902	2.159775
C	6.595932	-0.007071	0.703949
C	-3.966820	-0.857594	-0.188456
C	-4.390434	0.140103	-1.051007
C	-4.685591	-1.165136	0.952900
C	-5.550945	0.839921	-0.767655
C	-5.850355	-0.467974	1.234170
C	-6.277248	0.531587	0.373490
H	4.038868	1.932306	-1.886401
H	3.045005	-1.554471	1.070171
H	2.712345	-0.291534	2.251438
H	3.032744	3.389958	-0.308294
H	1.417596	2.805417	-0.744310
H	1.154781	1.205321	-2.619871
H	2.587504	0.824761	-3.580995
H	2.116244	2.500683	-3.335090
H	0.103319	1.461948	1.090130
H	-0.754350	-2.737642	-1.325873
H	-2.187278	0.693815	0.812591
H	4.781861	1.091955	3.020276
H	7.487309	-0.162747	0.115933
H	-3.829586	0.360897	-1.949870
H	-4.351167	-1.955779	1.611436
H	-5.895541	1.614791	-1.437768
H	-6.425514	-0.706618	2.117605
H	5.110730	-1.051905	-0.423302

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	1.736806
Cl2	C27	1.720860
O3	C9	1.396228
O3	C10	1.431772
O4	C12	1.418832
O4	C9	1.388485
O5	C22	1.377621
O5	C19	1.342340
N6	C20	1.325290
N6	N7	1.337038
N6	C11	1.452455
N7	C21	1.326958
N7	H45	1.013481
N8	C20	1.321875
N8	C21	1.317470
C9	C11	1.534099
C9	C13	1.515971
C10	C12	1.540473
C10	H28	1.093453
C10	C14	1.512223
C11	H30	1.088674
C11	H29	1.089169
C12	H32	1.094606
C12	H31	1.089386
C13	C15	1.397227
C13	C16	1.390392
C14	H34	1.088793
C14	H35	1.090699
C14	H33	1.090038
C15	C17	1.378424
C16	C18	1.384164
C16	H36	1.081739
C17	H37	1.081535
C17	C19	1.393406
C18	H38	1.081098
C18	C19	1.390460
C20	H39	1.078858
C21	H40	1.079144
C22	C24	1.383440
C22	C23	1.385223
C23	H41	1.082245
C23	C25	1.384492
C24	H42	1.081954
C24	C26	1.386298
C25	C27	1.387371
C25	H43	1.080843
C26	H44	1.080841
C26	C27	1.386409

Total SCF energy

	Value	Units
Total Energy	-2045.04131704	Eh
Nuclear Repulsion	2737.70190233	Eh
Electronic Energy	-4782.74321937	Eh
One Electron Energy	-8221.82925594	Eh
Two Electron Energy	3439.08603657	Eh
Potential Energy	-4084.12857193	Eh
Kinetic Energy	2039.08725490	Eh
Virial Ratio	2.00291996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.25559	-14.99238	6.26321
y	10.16590	-9.89683	0.26907
z	-4.43975	4.99125	0.55150
μ [Debye]			15.99603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04131704	Eh
Dispersion correction	-0.02545481	Eh
Final Single Point Energy	-2045.06677184	Eh
Nuclear Repulsion	2737.70190233	Eh

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