difenoconazole_RS_CONF127_gas

Title:	difenoconazole_RS_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210024
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF127_gas
Cl	1.721996	-0.514745	-2.773785
Cl	-7.741326	1.023927	1.395899
O	3.416393	0.100358	-0.451080
O	2.593771	-0.010231	1.622895
O	-2.681870	1.441973	-1.519087
N	3.692543	-2.465174	0.719450
N	4.626434	-2.832910	-0.162485
N	5.411318	-3.018077	1.930068
C	2.374507	-0.425205	0.306543
C	4.091591	1.114752	0.276660
C	2.419913	-1.957897	0.290295
C	3.251978	1.236600	1.550897
C	1.016865	0.062167	-0.197371
C	5.533239	0.718442	0.521650
C	0.656691	0.067828	-1.544748
C	0.060808	0.505395	0.711251
C	-0.588033	0.509666	-1.962525
C	-1.185564	0.962597	0.319413
C	-1.506631	0.966630	-1.030494
C	4.180684	-2.576402	1.964735
C	5.635688	-3.158640	0.605233
C	-3.830477	1.318040	-0.792263
C	-4.198397	0.120716	-0.191848
C	-4.667752	2.420502	-0.722522
C	-5.402886	0.033451	0.485640
C	-5.877909	2.329503	-0.054069
C	-6.238418	1.137720	0.553033
H	4.054957	2.042708	-0.302283
H	2.236656	-2.331853	-0.714298
H	1.632912	-2.341257	0.941933
H	3.850980	1.365812	2.452857
H	2.531496	2.060452	1.486874
H	6.078633	1.545225	0.979281
H	5.609177	-0.144877	1.183962
H	6.028868	0.468303	-0.415303
H	0.300707	0.504258	1.765520
H	-0.845246	0.505210	-3.012877
H	-1.887956	1.316431	1.062149
H	3.610193	-2.334741	2.847385
H	6.568179	-3.515495	0.197040
H	-3.555143	-0.747526	-0.253849
H	-4.375472	3.346772	-1.198894
H	-5.693417	-0.897412	0.952326
H	-6.533610	3.187403	-0.002041

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	1.727657
Cl2	C27	1.726877
O3	C10	1.419328
O3	C9	1.391307
O4	C12	1.411739
O4	C9	1.397520
O5	C22	1.364892
O5	C19	1.358625
N6	C11	1.435650
N6	C20	1.342158
N6	N7	1.336111
N7	C21	1.309231
N8	C21	1.351032
N8	C20	1.307952
C9	C11	1.533451
C9	C13	1.527957
C10	C12	1.530842
C10	C14	1.515068
C10	H28	1.094358
C11	H30	1.091315
C11	H29	1.087489
C12	H32	1.096324
C12	H31	1.090427
C13	C15	1.394698
C13	C16	1.391435
C14	H33	1.091078
C14	H34	1.090754
C14	H35	1.089082
C15	C17	1.385315
C16	C18	1.384202
C16	H36	1.081220
C17	C19	1.386117
C17	H37	1.081396
C18	C19	1.387570
C18	H38	1.081762
C20	H39	1.078393
C21	H40	1.078660
C22	C23	1.389046
C22	C24	1.386115
C23	C25	1.384702
C23	H41	1.082342
C24	C26	1.385493
C24	H42	1.081820
C25	C27	1.386386
C25	H43	1.081069
C26	C27	1.385239
C26	H44	1.081038

Total SCF energy

	Value	Units
Total Energy	-2044.66884147	Eh
Nuclear Repulsion	2698.20328181	Eh
Electronic Energy	-4742.87212328	Eh
One Electron Energy	-8166.49206836	Eh
Two Electron Energy	3423.61994508	Eh
Potential Energy	-4083.38075782	Eh
Kinetic Energy	2038.71191636	Eh
Virial Ratio	2.00292191
Dispersion correction	-0.024763797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58382	-27.41003	-0.82621
y	3.24328	-2.02924	1.21404
z	9.28421	-8.85878	0.42543
μ [Debye]			3.88614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66884147	Eh
Nuclear Repulsion	2698.20328181	Eh
Dispersion correction	-0.024763797	Eh

Report data

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