difenoconazole_RR_CONF94_gas

Title:	difenoconazole_RR_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210197
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_CONF94_gas
Cl	1.708887	-0.858330	2.763862
Cl	-7.607740	-0.199431	-1.940074
O	3.484639	-0.238027	0.481110
O	2.665346	0.855469	-1.299596
O	-2.631327	-1.961373	0.589218
N	3.696960	2.590870	0.661563
N	4.722541	2.437063	1.503634
N	5.313018	3.750583	-0.216194
C	2.437083	0.568292	0.056553
C	4.079626	-0.850720	-0.646332
C	2.459209	1.886825	0.845763
C	3.844143	0.199696	-1.727388
C	1.076646	-0.106047	0.211641
C	3.476729	-2.209049	-0.958934
C	0.681185	-0.760817	1.377466
C	0.156053	-0.067027	-0.831464
C	-0.565634	-1.354384	1.491442
C	-1.092220	-0.658219	-0.745780
C	-1.451111	-1.308411	0.426639
C	4.069508	3.373761	-0.363290
C	5.665975	3.150243	0.941820
C	-3.760129	-1.505248	-0.027328
C	-4.131204	-0.167226	0.009556
C	-4.574798	-2.439137	-0.647974
C	-5.315909	0.233779	-0.584428
C	-5.765751	-2.039312	-1.232186
C	-6.129059	-0.702906	-1.203712
H	5.142725	-0.961042	-0.422449
H	2.328151	1.705302	1.910313
H	1.634837	2.515053	0.504851
H	4.674483	0.910340	-1.791432
H	3.676870	-0.232243	-2.716312
H	3.524967	-2.859914	-0.086575
H	4.033066	-2.689101	-1.765357
H	2.433282	-2.136369	-1.268133
H	0.429126	0.429140	-1.751607
H	-0.848788	-1.859636	2.404623
H	-1.765909	-0.616667	-1.591083
H	3.408502	3.639212	-1.173428
H	6.644643	3.247654	1.384852
H	-3.506015	0.564833	0.504153
H	-4.280240	-3.479908	-0.666073
H	-5.608962	1.273970	-0.556228
H	-6.404134	-2.767074	-1.713207

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	1.728518
Cl2	C27	1.726909
O3	C10	1.414400
O3	C9	1.388442
O4	C12	1.415135
O4	C9	1.404890
O5	C22	1.364688
O5	C19	1.358566
N6	C11	1.435840
N6	C20	1.342399
N6	N7	1.335873
N7	C21	1.309324
N8	C21	1.351289
N8	C20	1.307650
C9	C11	1.536838
C9	C13	1.526294
C10	C12	1.525617
C10	C14	1.518638
C10	H28	1.092005
C11	H30	1.091091
C11	H29	1.087839
C12	H31	1.094797
C12	H32	1.092027
C13	C15	1.394368
C13	C16	1.391791
C14	H34	1.090999
C14	H35	1.090719
C14	H33	1.089478
C15	C17	1.385594
C16	C18	1.383848
C16	H36	1.080469
C17	C19	1.385636
C17	H37	1.081367
C18	C19	1.387847
C18	H38	1.081721
C20	H39	1.078757
C21	H40	1.078683
C22	C23	1.389014
C22	C24	1.386014
C23	C25	1.384611
C23	H41	1.082311
C24	C26	1.385472
C24	H42	1.081802
C25	C27	1.386400
C25	H43	1.081052
C26	C27	1.385202
C26	H44	1.080996

Total SCF energy

	Value	Units
Total Energy	-2044.66725081	Eh
Nuclear Repulsion	2706.10966690	Eh
Electronic Energy	-4750.77691770	Eh
One Electron Energy	-8182.29060649	Eh
Two Electron Energy	3431.51368879	Eh
Potential Energy	-4083.38506942	Eh
Kinetic Energy	2038.71781862	Eh
Virial Ratio	2.00291822
Dispersion correction	-0.024887612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70000	-23.42150	-0.72149
y	-1.77776	0.89165	-0.88610
z	-9.36878	8.50812	-0.86066
μ [Debye]			3.63616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66725081	Eh
Final Single Point Energy	-2044.69213842
Nuclear Repulsion	2706.1096669	Eh
Dispersion correction	-0.024887612	Eh

Report data

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