difenoconazole_RS_CONF120_gas

Title:	difenoconazole_RS_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210029
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_CONF120_gas
Cl	2.561749	0.661575	-2.711080
Cl	-6.992383	1.195151	1.704612
O	3.882711	1.052515	-0.116981
O	3.080961	0.104229	1.732897
O	-2.270035	0.214588	-1.611572
N	2.868979	-2.445088	0.151729
N	2.725159	-2.977097	1.368500
N	1.362517	-3.992075	-0.097272
C	3.068446	0.013360	0.343499
C	4.003302	2.043290	0.893703
C	3.717457	-1.311202	-0.081853
C	3.140976	1.481012	2.029625
C	1.642041	0.119101	-0.192078
C	5.460932	2.226701	1.263851
C	1.330740	0.398788	-1.520952
C	0.574900	-0.160784	0.656319
C	0.021617	0.449192	-1.969619
C	-0.741951	-0.128395	0.233680
C	-1.017413	0.189195	-1.088696
C	2.040279	-3.056686	-0.708699
C	1.817201	-3.900988	1.170924
C	-3.341058	0.444712	-0.794840
C	-4.366447	-0.486284	-0.777730
C	-3.435466	1.607894	-0.042387
C	-5.497722	-0.253210	-0.011314
C	-4.560507	1.836886	0.730833
C	-5.587673	0.905041	0.743000
H	3.591394	2.985852	0.519275
H	4.653021	-1.446013	0.460459
H	3.940888	-1.266083	-1.147129
H	3.588603	1.603671	3.016388
H	2.142440	1.934172	2.040502
H	5.867466	1.322818	1.720038
H	6.060047	2.465142	0.385575
H	5.573740	3.045860	1.975359
H	0.783609	-0.432346	1.681913
H	-0.194992	0.678373	-3.004020
H	-1.534858	-0.367230	0.929244
H	1.972849	-2.788255	-1.752349
H	1.475010	-4.540245	1.969700
H	-4.282901	-1.388557	-1.368715
H	-2.637493	2.338926	-0.062720
H	-6.302012	-0.975349	0.001790
H	-4.641144	2.742297	1.316044

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	1.732295
Cl2	C27	1.726868
O3	C10	1.420443
O3	C9	1.398182
O4	C12	1.409674
O4	C9	1.392423
O5	C22	1.366418
O5	C19	1.357610
N6	C11	1.435330
N6	C20	1.342063
N6	N7	1.335758
N7	C21	1.310343
N8	C21	1.350317
N8	C20	1.306965
C9	C11	1.535123
C9	C13	1.527303
C10	C12	1.532998
C10	C14	1.515036
C10	H28	1.094663
C11	H29	1.089751
C11	H30	1.089390
C12	H32	1.096607
C12	H31	1.090466
C13	C15	1.393212
C13	C16	1.391727
C14	H33	1.091046
C14	H35	1.090867
C14	H34	1.089569
C15	C17	1.384791
C16	C18	1.383391
C16	H36	1.081272
C17	C19	1.386797
C17	H37	1.081401
C18	C19	1.387595
C18	H38	1.081459
C20	H39	1.079726
C21	H40	1.078790
C22	C24	1.388557
C22	C23	1.385088
C23	C25	1.386182
C23	H41	1.081822
C24	C26	1.384205
C24	H42	1.082396
C25	C27	1.385145
C25	H43	1.080990
C26	C27	1.386922
C26	H44	1.081084

Total SCF energy

	Value	Units
Total Energy	-2044.66680551	Eh
Nuclear Repulsion	2755.94115949	Eh
Electronic Energy	-4800.60796500	Eh
One Electron Energy	-8282.16774718	Eh
Two Electron Energy	3481.55978218	Eh
Potential Energy	-4083.38389197	Eh
Kinetic Energy	2038.71708646	Eh
Virial Ratio	2.00291836
Dispersion correction	-0.025238630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.38195	-23.95521	0.42674
y	3.32230	-1.95711	1.36519
z	9.38515	-9.20130	0.18385
μ [Debye]			3.66552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66680551	Eh
Final Single Point Energy	-2044.69204414
Nuclear Repulsion	2755.94115949	Eh
Dispersion correction	-0.025238630	Eh

Report data

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