difenoconazole_RR_CONF75_gas

Title:	difenoconazole_RR_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210213
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_RR_CONF75_gas
Cl	-0.056554	2.155324	-0.250441
Cl	-7.437527	-0.803287	-1.965793
O	3.485619	-0.581607	0.346058
O	2.641995	1.096982	-0.877413
O	-2.565576	-2.048966	1.029729
N	4.101253	1.987392	1.362174
N	5.163695	1.468714	1.985648
N	5.780589	3.191360	0.687347
C	2.512468	0.421369	0.336956
C	4.111048	-0.662908	-0.926617
C	2.797482	1.399219	1.483904
C	3.186296	0.179878	-1.795888
C	1.126469	-0.197976	0.494656
C	4.247115	-2.102529	-1.365939
C	-0.056661	0.496811	0.250179
C	1.002034	-1.515645	0.927778
C	-1.302267	-0.092653	0.406351
C	-0.225993	-2.128926	1.086791
C	-1.383850	-1.414750	0.819091
C	4.489600	3.010334	0.584782
C	6.144803	2.222172	1.555094
C	-3.671262	-1.713381	0.302205
C	-4.860405	-1.522011	0.987702
C	-3.639312	-1.627131	-1.083676
C	-6.025116	-1.247987	0.288947
C	-4.800896	-1.341796	-1.780870
C	-5.989818	-1.153497	-1.092603
H	5.102058	-0.197928	-0.861033
H	2.754871	0.866702	2.432405
H	2.045371	2.187231	1.504489
H	3.705464	0.731771	-2.578775
H	2.403063	-0.435337	-2.259573
H	4.858758	-2.670965	-0.666578
H	4.730561	-2.154742	-2.342538
H	3.272038	-2.585977	-1.442519
H	1.897966	-2.081921	1.137407
H	-2.194081	0.487341	0.211171
H	-0.290793	-3.156224	1.418765
H	3.804865	3.582614	-0.021086
H	7.161263	2.073437	1.884114
H	-4.875497	-1.595793	2.066889
H	-2.715298	-1.785826	-1.624538
H	-6.954627	-1.102439	0.821375
H	-4.780873	-1.274798	-2.859685

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	1.732422
Cl2	C27	1.726548
O3	C10	1.420378
O3	C9	1.397522
O4	C12	1.407459
O4	C9	1.395680
O5	C22	1.365449
O5	C19	1.357599
N6	C11	1.435474
N6	C20	1.342223
N6	N7	1.336611
N7	C21	1.309828
N8	C21	1.350912
N8	C20	1.307648
C9	C11	1.533921
C9	C13	1.526254
C10	C12	1.523511
C10	C14	1.511300
C10	H28	1.096635
C11	H30	1.089522
C11	H29	1.088597
C12	H32	1.098611
C12	H31	1.089511
C13	C15	1.393662
C13	C16	1.392598
C14	H35	1.091037
C14	H34	1.090959
C14	H33	1.089189
C15	C17	1.386864
C16	C18	1.381828
C16	H36	1.080420
C17	C19	1.387426
C17	H37	1.081582
C18	C19	1.386486
C18	H38	1.081548
C20	H39	1.078630
C21	H40	1.078688
C22	C24	1.388930
C22	C23	1.385853
C23	C25	1.385604
C23	H41	1.081812
C24	C26	1.384476
C24	H42	1.082367
C25	C27	1.385227
C25	H43	1.081043
C26	C27	1.386616
C26	H44	1.081079

Total SCF energy

	Value	Units
Total Energy	-2044.66993801	Eh
Nuclear Repulsion	2706.52124451	Eh
Electronic Energy	-4751.19118252	Eh
One Electron Energy	-8183.03964324	Eh
Two Electron Energy	3431.84846072	Eh
Potential Energy	-4083.38717589	Eh
Kinetic Energy	2038.71723788	Eh
Virial Ratio	2.00291983
Dispersion correction	-0.024348241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.08277	-29.79139	-0.70862
y	-10.32819	9.20025	-1.12794
z	0.00539	-0.51396	-0.50857
μ [Debye]			3.62422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66993801	Eh
Final Single Point Energy	-2044.69428625
Nuclear Repulsion	2706.52124451	Eh
Dispersion correction	-0.024348241	Eh

Report data

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