difenoconazole_RS_CONF4_gas

Title:	difenoconazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209990
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_CONF4_gas
Cl	0.895416	1.606142	2.123435
Cl	-7.036322	-0.092145	0.940157
O	4.035338	-0.136095	-0.601457
O	3.640122	1.274932	1.070487
O	-2.026493	0.874324	-1.932146
N	2.438479	-2.151027	0.769406
N	1.140518	-2.427792	0.930392
N	2.077022	-3.874743	-0.503732
C	3.106682	0.179435	0.401670
C	4.781762	1.033852	-0.920992
C	3.034735	-0.995628	1.382494
C	4.232181	2.070231	0.070688
C	1.740054	0.462793	-0.212339
C	6.260941	0.751780	-0.762023
C	0.694641	1.051004	0.497042
C	1.463536	0.034268	-1.506344
C	-0.565599	1.206562	-0.054210
C	0.208939	0.161831	-2.073979
C	-0.809795	0.743185	-1.338846
C	2.979810	-3.020088	-0.097608
C	0.969405	-3.466365	0.150737
C	-3.161431	0.633975	-1.213879
C	-4.269179	1.418034	-1.499030
C	-3.247337	-0.382389	-0.270039
C	-5.466755	1.189772	-0.842000
C	-4.442743	-0.601390	0.394206
C	-5.547713	0.184565	0.107889
H	4.565873	1.330380	-1.952834
H	2.434204	-0.731919	2.250209
H	4.043454	-1.237114	1.720977
H	5.007096	2.686143	0.527791
H	3.494990	2.729307	-0.401791
H	6.508188	0.527112	0.276472
H	6.568051	-0.093311	-1.377740
H	6.848836	1.616570	-1.071532
H	2.245705	-0.441717	-2.080095
H	-1.350019	1.674031	0.525701
H	0.016067	-0.197655	-3.075533
H	4.016889	-2.990491	-0.392269
H	0.012862	-3.956234	0.057517
H	-4.193529	2.203492	-2.239091
H	-2.390459	-1.004612	-0.044664
H	-6.331039	1.799927	-1.064192
H	-4.511792	-1.389140	1.131312

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	1.730215
Cl2	C27	1.727772
O3	C10	1.424088
O3	C9	1.402934
O4	C12	1.408060
O4	C9	1.389960
O5	C22	1.364463
O5	C19	1.359984
N6	C11	1.437479
N6	C20	1.341648
N6	N7	1.336869
N7	C21	1.309876
N8	C21	1.349784
N8	C20	1.307822
C9	C11	1.532307
C9	C13	1.524786
C10	C12	1.536083
C10	C14	1.514202
C10	H28	1.095096
C11	H30	1.091055
C11	H29	1.087708
C12	H32	1.095933
C12	H31	1.090314
C13	C15	1.393593
C13	C16	1.390879
C14	H33	1.090907
C14	H35	1.090540
C14	H34	1.089772
C15	C17	1.384298
C16	C18	1.382930
C16	H36	1.080528
C17	C19	1.387314
C17	H37	1.081730
C18	C19	1.384273
C18	H38	1.081453
C20	H39	1.078533
C21	H40	1.078720
C22	C24	1.389680
C22	C23	1.386782
C23	C25	1.384912
C23	H41	1.081831
C24	C26	1.384983
C24	H42	1.082680
C25	C27	1.385382
C25	H43	1.081039
C26	C27	1.385879
C26	H44	1.081038

Total SCF energy

	Value	Units
Total Energy	-2044.66888670	Eh
Nuclear Repulsion	2782.83707632	Eh
Electronic Energy	-4827.50596302	Eh
One Electron Energy	-8336.12084012	Eh
Two Electron Energy	3508.61487710	Eh
Potential Energy	-4083.39074895	Eh
Kinetic Energy	2038.72186225	Eh
Virial Ratio	2.00291704
Dispersion correction	-0.025773614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.58697	-32.07753	1.50943
y	0.25701	0.89381	1.15082
z	-10.92932	10.40720	-0.52212
μ [Debye]			5.00378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6688867	Eh
Final Single Point Energy	-2044.69466032
Nuclear Repulsion	2782.83707632	Eh
Dispersion correction	-0.025773614	Eh

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