difenoconazole_RS_CONF90_gas

Title:	difenoconazole_RS_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209955
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_RS_CONF90_gas
Cl	0.299270	-1.400096	-1.474414
Cl	-7.629887	-0.040080	-0.969986
O	3.037184	-0.530368	-0.863284
O	3.484442	0.663094	0.962730
O	-2.480743	2.473832	0.225020
N	3.706428	-2.125570	1.379566
N	4.528697	-1.904596	2.409356
N	5.480719	-3.296636	0.930695
C	2.544123	-0.190843	0.396847
C	3.970699	0.451094	-1.292314
C	2.447046	-1.448330	1.267353
C	4.045509	1.407813	-0.093751
C	1.175656	0.482756	0.305284
C	5.289751	-0.205251	-1.641258
C	0.134234	0.017768	-0.494347
C	0.913756	1.605532	1.087109
C	-1.098890	0.651659	-0.538092
C	-0.306800	2.252610	1.068013
C	-1.316565	1.775474	0.245669
C	4.293696	-2.953491	0.502299
C	5.575542	-2.627740	2.100532
C	-3.656096	1.839025	-0.062517
C	-4.061413	0.709520	0.636120
C	-4.472113	2.389982	-1.036795
C	-5.285512	0.128859	0.352480
C	-5.702499	1.815116	-1.313556
C	-6.101705	0.683725	-0.621556
H	3.567811	0.965200	-2.171102
H	1.706752	-2.127549	0.844952
H	2.120191	-1.174784	2.269204
H	5.066911	1.676016	0.178395
H	3.480202	2.328843	-0.277921
H	5.745892	-0.674076	-0.768474
H	5.157060	-0.969757	-2.406369
H	5.986451	0.536526	-2.034397
H	1.691132	1.979522	1.739069
H	-1.873699	0.264437	-1.185866
H	-0.480329	3.123776	1.685034
H	3.822656	-3.269945	-0.414804
H	6.439118	-2.681638	2.744766
H	-3.429841	0.283119	1.404611
H	-4.148705	3.272638	-1.571991
H	-5.606488	-0.749466	0.894591
H	-6.343460	2.244602	-2.070501

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	1.731504
Cl2	C27	1.726452
O3	C10	1.420839
O3	C9	1.395104
O4	C12	1.409097
O4	C9	1.390551
O5	C22	1.366423
O5	C19	1.357734
N6	C11	1.434325
N6	C20	1.341616
N6	N7	1.336197
N7	C21	1.309272
N8	C21	1.350900
N8	C20	1.307783
C9	C11	1.532475
C9	C13	1.528012
C10	C12	1.535403
C10	C14	1.514084
C10	H28	1.094939
C11	H29	1.089861
C11	H30	1.088746
C12	H32	1.096260
C12	H31	1.090531
C13	C16	1.393007
C13	C15	1.392905
C14	H35	1.090955
C14	H33	1.090694
C14	H34	1.089712
C15	C17	1.387201
C16	C18	1.381605
C16	H36	1.081311
C17	C19	1.387308
C17	H37	1.081610
C18	C19	1.386915
C18	H38	1.081553
C20	H39	1.078471
C21	H40	1.078752
C22	C23	1.388581
C22	C24	1.385155
C23	C25	1.384210
C23	H41	1.082257
C24	C26	1.385972
C24	H42	1.081716
C25	C27	1.386648
C25	H43	1.080909
C26	C27	1.385018
C26	H44	1.080858

Total SCF energy

	Value	Units
Total Energy	-2044.66884358	Eh
Nuclear Repulsion	2711.01059705	Eh
Electronic Energy	-4755.67944063	Eh
One Electron Energy	-8192.05984858	Eh
Two Electron Energy	3436.38040796	Eh
Potential Energy	-4083.39104335	Eh
Kinetic Energy	2038.72219977	Eh
Virial Ratio	2.00291685
Dispersion correction	-0.024738813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.44049	-32.03529	-0.59481
y	6.69363	-5.34581	1.34781
z	2.44124	-2.92995	-0.48871
μ [Debye]			3.94530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66884358	Eh
Final Single Point Energy	-2044.69358239
Nuclear Repulsion	2711.01059705	Eh
Dispersion correction	-0.024738813	Eh

Report data

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