difenoconazole_RS_CONF141_gas

Title:	difenoconazole_RS_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438408
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF141_gas
Cl	1.566636	1.198009	2.754231
Cl	-7.571223	-0.107010	-2.166655
O	2.706765	-0.827137	-1.116513
O	3.420779	0.448168	0.562296
O	-2.731714	1.994322	0.370261
N	3.742826	-2.309918	1.080816
N	4.654390	-2.049210	2.022180
N	5.501359	-3.433647	0.474319
C	2.414660	-0.432929	0.196624
C	3.556191	0.146358	-1.719450
C	2.456218	-1.674736	1.092229
C	3.733310	1.178837	-0.598427
C	1.031825	0.216700	0.258496
C	4.848403	-0.499044	-2.173754
C	0.584844	0.959404	1.351757
C	0.144465	0.064111	-0.802426
C	-0.679155	1.525597	1.378686
C	-1.120511	0.625998	-0.804188
C	-1.530864	1.363904	0.296917
C	4.268168	-3.132993	0.160580
C	5.688888	-2.743532	1.620713
C	-3.827731	1.458848	-0.242580
C	-4.171264	0.120712	-0.098868
C	-4.638741	2.313656	-0.972371
C	-5.323893	-0.360833	-0.695986
C	-5.798012	1.834002	-1.560529
C	-6.133075	0.496675	-1.425650
H	3.036941	0.587241	-2.576802
H	1.698618	-2.378472	0.744549
H	2.223627	-1.411617	2.121563
H	4.754235	1.550438	-0.510249
H	3.058757	2.033893	-0.726299
H	5.461303	0.225553	-2.711623
H	5.426746	-0.874357	-1.328839
H	4.655566	-1.332301	-2.849295
H	0.456813	-0.507814	-1.664631
H	-1.003309	2.098355	2.236778
H	-1.767169	0.492584	-1.661019
H	3.721271	-3.480812	-0.701351
H	6.612618	-2.759918	2.177570
H	-3.549368	-0.548838	0.481159
H	-4.366818	3.355943	-1.072816
H	-5.595448	-1.401321	-0.584793
H	-6.433530	2.500335	-2.126933

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	1.728520
Cl2	C27	1.726787
O3	C10	1.425745
O3	C9	1.401804
O4	C12	1.406709
O4	C9	1.386479
O5	C19	1.358251
O5	C22	1.365123
N6	C11	1.434903
N6	C20	1.341742
N6	N7	1.336070
N7	C21	1.308986
N8	C20	1.307511
N8	C21	1.351164
C9	C11	1.531640
C9	C13	1.529078
C10	C14	1.514182
C10	H28	1.095012
C10	C12	1.534300
C11	H29	1.090909
C11	H30	1.087593
C12	H32	1.096583
C12	H31	1.090023
C13	C15	1.395214
C13	C16	1.391491
C14	H34	1.090514
C14	H33	1.090867
C14	H35	1.089889
C15	C17	1.385277
C16	C18	1.384155
C16	H36	1.080767
C17	C19	1.386282
C17	H37	1.081411
C18	H38	1.081723
C18	C19	1.387562
C20	H39	1.078425
C21	H40	1.078719
C22	C24	1.386012
C22	C23	1.388984
C23	H41	1.082351
C23	C25	1.384554
C24	H42	1.081847
C24	C26	1.385607
C25	H43	1.081074
C25	C27	1.386544
C26	H44	1.081063
C26	C27	1.385245

Total SCF energy

	Value	Units
Total Energy	-2044.66869937	Eh
Nuclear Repulsion	2697.00866409	Eh
Electronic Energy	-4741.67736345	Eh
One Electron Energy	-8164.06210772	Eh
Two Electron Energy	3422.38474427	Eh
Potential Energy	-4083.38411027	Eh
Kinetic Energy	2038.71541090	Eh
Virial Ratio	2.00292012
Dispersion correction	-0.024633472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.41838	-26.31938	-0.90100
y	-3.05836	3.85789	0.79953
z	-10.86797	9.76844	-1.09953
μ [Debye]			4.14556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66869937	Eh
Final Single Point Energy	-2044.69333284
Nuclear Repulsion	2697.00866409	Eh
Dispersion correction	-0.024633472	Eh

Report data

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