difenoconazole_RR_CONF66_gas

Title:	difenoconazole_RR_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210220
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_CONF66_gas
Cl	-0.047606	2.138733	-0.129166
Cl	-7.427375	-0.816764	-1.847291
O	3.545479	-0.578697	0.243371
O	2.596981	1.108458	-0.900341
O	-2.497320	-2.138316	1.019335
N	4.133027	1.911169	1.417009
N	4.284978	3.131078	0.893316
N	6.282335	2.239239	1.390800
C	2.539932	0.397160	0.297459
C	4.089017	-0.627234	-1.069018
C	2.840755	1.290778	1.514232
C	3.787865	0.776716	-1.578074
C	1.165149	-0.237572	0.462387
C	3.464019	-1.729750	-1.903639
C	-0.028115	0.460716	0.285481
C	1.063717	-1.571889	0.845219
C	-1.263633	-0.146769	0.452641
C	-0.155201	-2.202396	1.011093
C	-1.324661	-1.486793	0.806328
C	5.336795	1.391284	1.703005
C	5.585998	3.286728	0.898258
C	-3.617994	-1.787572	0.322775
C	-4.800832	-1.651918	1.031648
C	-3.606497	-1.629384	-1.057137
C	-5.978702	-1.360082	0.362698
C	-4.781273	-1.325995	-1.723798
C	-5.963350	-1.191969	-1.012019
H	5.163623	-0.796208	-0.966950
H	2.803210	0.681710	2.418897
H	2.097214	2.079352	1.606203
H	4.593416	1.481164	-1.345489
H	3.598685	0.812475	-2.652176
H	2.402643	-1.550604	-2.079868
H	3.570273	-2.698545	-1.415839
H	3.960507	-1.792394	-2.873053
H	1.968281	-2.140922	1.004372
H	-2.164691	0.434548	0.310889
H	-0.203331	-3.243730	1.299217
H	5.468540	0.411804	2.134922
H	6.050889	4.192871	0.542736
H	-4.800662	-1.781509	2.105539
H	-2.687589	-1.743658	-1.617228
H	-6.902995	-1.256793	0.913369
H	-4.776014	-1.201148	-2.797501

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	1.728599
Cl2	C27	1.726797
O3	C10	1.421321
O3	C9	1.402265
O4	C12	1.409815
O4	C9	1.394247
O5	C22	1.365331
O5	C19	1.358302
N6	C11	1.436769
N6	C20	1.342062
N6	N7	1.336234
N7	C21	1.310307
N8	C21	1.350821
N8	C20	1.307878
C9	C11	1.539345
C9	C13	1.523192
C10	C12	1.523452
C10	C14	1.517484
C10	H28	1.092588
C11	H29	1.091234
C11	H30	1.087732
C12	H31	1.095105
C12	H32	1.091221
C13	C15	1.393837
C13	C16	1.391852
C14	H35	1.090957
C14	H33	1.090719
C14	H34	1.089864
C15	C17	1.386898
C16	C18	1.382322
C16	H36	1.080446
C17	C19	1.387257
C17	H37	1.081632
C18	C19	1.386237
C18	H38	1.081531
C20	H39	1.078559
C21	H40	1.078710
C22	C24	1.388997
C22	C23	1.385644
C23	C25	1.385655
C23	H41	1.081682
C24	C26	1.384406
C24	H42	1.082198
C25	C27	1.385043
C25	H43	1.080844
C26	C27	1.386325
C26	H44	1.080950

Total SCF energy

	Value	Units
Total Energy	-2044.66818904	Eh
Nuclear Repulsion	2715.72981539	Eh
Electronic Energy	-4760.39800443	Eh
One Electron Energy	-8201.58730296	Eh
Two Electron Energy	3441.18929853	Eh
Potential Energy	-4083.38056422	Eh
Kinetic Energy	2038.71237519	Eh
Virial Ratio	2.00292136
Dispersion correction	-0.024919159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.07322	-29.27089	-0.19767
y	-9.45650	8.04951	-1.40700
z	-0.65173	0.50596	-0.14578
μ [Debye]			3.63038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66818904	Eh
Final Single Point Energy	-2044.6931082
Nuclear Repulsion	2715.72981539	Eh
Dispersion correction	-0.024919159	Eh

Report data

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