difenoconazole_RR_CONF49_gas

Title:	difenoconazole_RR_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210232
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_CONF49_gas
Cl	0.847175	-0.282909	2.351693
Cl	-6.847407	-1.962238	0.924572
O	3.459109	-1.014752	1.182196
O	4.075285	-0.215456	-0.794402
O	-2.113944	0.237322	-1.724176
N	3.062724	2.484982	0.278622
N	3.603209	2.935415	-0.856231
N	1.750257	4.097427	-0.354592
C	3.208583	0.014005	0.273308
C	3.869245	-2.164361	0.460173
C	3.583040	1.334866	0.960425
C	4.145264	-1.614206	-0.951338
C	1.758199	0.032083	-0.206699
C	2.821612	-3.258330	0.491949
C	0.660835	-0.100954	0.637607
C	1.487360	0.269652	-1.553021
C	-0.643830	-0.049856	0.168670
C	0.200196	0.320269	-2.049392
C	-0.871956	0.149596	-1.184978
C	1.950582	3.182208	0.556685
C	2.786502	3.902158	-1.197365
C	-3.188516	-0.292854	-1.068008
C	-4.258085	0.540080	-0.783408
C	-3.243140	-1.641907	-0.743216
C	-5.392035	0.024865	-0.175013
C	-4.370503	-2.154893	-0.125145
C	-5.440648	-1.318949	0.157050
H	4.790525	-2.526970	0.926187
H	4.667951	1.412268	1.025971
H	3.176364	1.329374	1.970633
H	5.135465	-1.871014	-1.328247
H	3.398750	-1.976393	-1.669782
H	1.887873	-2.928640	0.034697
H	2.609219	-3.568502	1.514264
H	3.175117	-4.134244	-0.054866
H	2.314873	0.423635	-2.231324
H	-1.463628	-0.151871	0.866485
H	0.020977	0.503577	-3.100053
H	1.336041	2.986842	1.422722
H	2.948398	4.496130	-2.083213
H	-4.206461	1.588631	-1.044671
H	-2.411273	-2.295037	-0.973485
H	-6.230366	0.670958	0.044897
H	-4.418310	-3.204260	0.130147

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	1.733759
Cl2	C27	1.726813
O3	C10	1.418143
O3	C9	1.395415
O4	C12	1.409265
O4	C9	1.394213
O5	C22	1.366143
O5	C19	1.356821
N6	C11	1.434695
N6	C20	1.341754
N6	N7	1.335255
N7	C21	1.310715
N8	C21	1.349889
N8	C20	1.306974
C9	C11	1.535259
C9	C13	1.527857
C10	C12	1.539877
C10	C14	1.515029
C10	H28	1.094263
C11	H29	1.089642
C11	H30	1.089007
C12	H32	1.097554
C12	H31	1.090187
C13	C16	1.393691
C13	C15	1.390956
C14	H35	1.091420
C14	H33	1.090708
C14	H34	1.089241
C15	C17	1.387322
C16	C18	1.380484
C16	H36	1.081010
C17	C19	1.387150
C17	H37	1.081398
C18	C19	1.387750
C18	H38	1.081485
C20	H39	1.079745
C21	H40	1.078768
C22	C24	1.388675
C22	C23	1.385191
C23	C25	1.386158
C23	H41	1.081842
C24	C26	1.384238
C24	H42	1.082407
C25	C27	1.385087
C25	H43	1.081016
C26	C27	1.386956
C26	H44	1.081032

Total SCF energy

	Value	Units
Total Energy	-2044.66637661	Eh
Nuclear Repulsion	2791.80970902	Eh
Electronic Energy	-4836.47608563	Eh
One Electron Energy	-8353.86758875	Eh
Two Electron Energy	3517.39150312	Eh
Potential Energy	-4083.38779693	Eh
Kinetic Energy	2038.72142031	Eh
Virial Ratio	2.00291602
Dispersion correction	-0.026387778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95955	-23.67088	0.28867
y	-5.44447	4.02384	-1.42064
z	-8.72608	8.66517	-0.06092
μ [Debye]			3.68801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66637661	Eh
Final Single Point Energy	-2044.69276439
Nuclear Repulsion	2791.80970902	Eh
Dispersion correction	-0.026387778	Eh

Report data

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