difenoconazole_RS_CONF68_gas

Title:	difenoconazole_RS_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209967
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_CONF68_gas
Cl	0.248629	-0.150693	2.080273
Cl	-7.668018	0.489104	0.451577
O	3.493451	-0.144437	-1.059694
O	3.006914	0.191216	1.110349
O	-2.412655	1.901343	-1.705177
N	3.559202	-2.496493	0.642654
N	4.589999	-2.906979	-0.102347
N	5.072137	-3.104245	2.080349
C	2.533723	-0.380080	-0.078679
C	4.389087	0.856390	-0.604141
C	2.384640	-1.905381	0.066952
C	4.322115	0.660493	0.901773
C	1.193230	0.236290	-0.456641
C	5.751158	0.637080	-1.216012
C	0.127786	0.366951	0.431700
C	0.979846	0.666269	-1.762836
C	-1.088815	0.908414	0.046183
C	-0.224939	1.204005	-2.175654
C	-1.263127	1.326420	-1.265504
C	3.867664	-2.613153	1.943090
C	5.469602	-3.267483	0.799951
C	-3.612314	1.536385	-1.164186
C	-4.482196	2.543558	-0.778476
C	-3.989467	0.204048	-1.054656
C	-5.736979	2.222183	-0.285925
C	-5.238823	-0.117264	-0.552205
C	-6.108309	0.892861	-0.169532
H	4.005250	1.850729	-0.872328
H	2.211893	-2.351677	-0.911272
H	1.532408	-2.142778	0.702028
H	5.065992	-0.069791	1.244192
H	4.461538	1.586057	1.462135
H	6.461950	1.366199	-0.825754
H	6.116367	-0.364157	-0.987967
H	5.720742	0.752755	-2.298724
H	1.781328	0.568829	-2.481143
H	-1.884126	1.005133	0.772944
H	-0.363337	1.529309	-3.197759
H	3.191007	-2.330570	2.734545
H	6.432108	-3.670360	0.525852
H	-4.180277	3.578209	-0.870988
H	-3.316503	-0.585278	-1.363943
H	-6.419169	3.005869	0.012430
H	-5.537319	-1.152757	-0.466814

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	1.732152
Cl2	C27	1.726699
O3	C10	1.418220
O3	C9	1.392478
O4	C12	1.411906
O4	C9	1.401455
O5	C22	1.365667
O5	C19	1.358405
N6	C11	1.435424
N6	C20	1.341601
N6	N7	1.336438
N7	C21	1.310651
N8	C21	1.350572
N8	C20	1.307963
C9	C11	1.539473
C9	C13	1.523052
C10	C12	1.520078
C10	C14	1.509212
C10	H28	1.099075
C11	H30	1.089026
C11	H29	1.089010
C12	H31	1.097232
C12	H32	1.090923
C13	C15	1.393339
C13	C16	1.391603
C14	H33	1.090477
C14	H34	1.089889
C14	H35	1.089298
C15	C17	1.386335
C16	C18	1.382420
C16	H36	1.080663
C17	C19	1.387673
C17	H37	1.081691
C18	C19	1.386071
C18	H38	1.081515
C20	H39	1.078943
C21	H40	1.078822
C22	C24	1.389015
C22	C23	1.385592
C23	C25	1.385774
C23	H41	1.081765
C24	C26	1.384409
C24	H42	1.082393
C25	C27	1.385110
C25	H43	1.081001
C26	C27	1.386650
C26	H44	1.081035

Total SCF energy

	Value	Units
Total Energy	-2044.67015613	Eh
Nuclear Repulsion	2708.65767348	Eh
Electronic Energy	-4753.32782961	Eh
One Electron Energy	-8187.37530337	Eh
Two Electron Energy	3434.04747376	Eh
Potential Energy	-4083.38477839	Eh
Kinetic Energy	2038.71462226	Eh
Virial Ratio	2.00292122
Dispersion correction	-0.024670551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.66716	-33.91755	-0.25039
y	1.99684	-0.93415	1.06269
z	-9.95808	9.23140	-0.72668
μ [Debye]			3.33360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67015613	Eh
Final Single Point Energy	-2044.69482668
Nuclear Repulsion	2708.65767348	Eh
Dispersion correction	-0.024670551	Eh

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