difenoconazole_RS_CONF111_gas

Title:	difenoconazole_RS_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438419
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_CONF111_gas
Cl	0.699250	0.502255	2.379725
Cl	-7.024074	1.805724	0.757546
O	4.001059	0.241826	-0.688212
O	3.329392	1.248531	1.176996
O	-2.156594	-0.283953	-1.731104
N	2.987621	-2.329772	0.633725
N	3.566834	-2.879903	-0.436194
N	1.711837	-4.012848	0.121140
C	3.110011	0.125331	0.381388
C	4.320912	1.614092	-0.877683
C	3.473562	-1.111668	1.215771
C	3.582000	2.303415	0.279476
C	1.673967	0.054508	-0.134935
C	5.824569	1.791250	-0.842919
C	0.554693	0.218232	0.674983
C	1.438500	-0.246750	-1.474720
C	-0.738150	0.124621	0.180412
C	0.164038	-0.341540	-1.996559
C	-0.930757	-0.147819	-1.166048
C	1.875290	-3.012125	0.945803
C	2.771478	-3.886060	-0.705596
C	-3.263286	0.221728	-1.109331
C	-4.288930	-0.649742	-0.781913
C	-3.391254	1.582147	-0.862947
C	-5.453941	-0.161493	-0.211156
C	-4.550054	2.069442	-0.283180
C	-5.577135	1.195142	0.040063
H	3.928212	1.950318	-1.843630
H	3.036286	-1.015091	2.208194
H	4.556608	-1.167810	1.320286
H	4.183295	3.057938	0.787874
H	2.649277	2.770048	-0.057769
H	6.309869	1.154639	-1.582026
H	6.092424	2.824844	-1.065649
H	6.225711	1.539036	0.139627
H	2.284575	-0.417599	-2.124698
H	-1.575188	0.251855	0.853148
H	0.011213	-0.575416	-3.041368
H	1.232469	-2.743449	1.770713
H	2.965426	-4.559466	-1.525744
H	-4.179364	-1.707345	-0.981619
H	-2.592110	2.263005	-1.126410
H	-6.259065	-0.837284	0.041196
H	-4.656252	3.127819	-0.090309

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	1.734275
Cl2	C27	1.726622
O3	C10	1.421731
O3	C9	1.396990
O4	C12	1.407883
O4	C9	1.393807
O5	C19	1.356649
O5	C22	1.366412
N6	C11	1.434815
N6	C20	1.341745
N6	N7	1.335237
N7	C21	1.310542
N8	C21	1.349965
N8	C20	1.306994
C9	C11	1.535751
C9	C13	1.527687
C10	C14	1.514456
C10	H28	1.095589
C10	C12	1.536286
C11	H30	1.089525
C11	H29	1.088780
C12	H32	1.096108
C12	H31	1.090564
C13	C16	1.393278
C13	C15	1.391239
C14	H34	1.090721
C14	H33	1.089527
C14	H35	1.090836
C15	C17	1.387374
C16	C18	1.380418
C16	H36	1.080511
C17	H37	1.081386
C17	C19	1.387183
C18	H38	1.081517
C18	C19	1.387751
C20	H39	1.079760
C21	H40	1.078765
C22	C24	1.388460
C22	C23	1.385138
C23	H41	1.081855
C23	C25	1.386146
C24	H42	1.082410
C24	C26	1.384342
C25	H43	1.081018
C25	C27	1.385188
C26	C27	1.387005
C26	H44	1.081036

Total SCF energy

	Value	Units
Total Energy	-2044.66701541	Eh
Nuclear Repulsion	2769.72982206	Eh
Electronic Energy	-4814.39683747	Eh
One Electron Energy	-8309.78779085	Eh
Two Electron Energy	3495.39095338	Eh
Potential Energy	-4083.38650545	Eh
Kinetic Energy	2038.71949004	Eh
Virial Ratio	2.00291728
Dispersion correction	-0.025519093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.13456	-30.74920	0.38536
y	2.45757	-1.05737	1.40020
z	-10.43784	10.21960	-0.21825
μ [Debye]			3.73280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66701541	Eh
Final Single Point Energy	-2044.69253451
Nuclear Repulsion	2769.72982206	Eh
Dispersion correction	-0.025519093	Eh

Report data

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