difenoconazole_RS_CONF118_gas

Title:	difenoconazole_RS_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438414
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_CONF118_gas
Cl	2.145818	1.345867	2.984801
Cl	-6.537937	0.245784	-2.968939
O	3.362113	-0.172431	-1.089718
O	3.887537	1.191367	0.587290
O	-2.447754	0.728492	1.189825
N	2.865686	-2.290997	0.944061
N	3.032652	-3.126670	-0.084524
N	1.303383	-3.782929	1.185350
C	3.127806	0.069177	0.265686
C	3.760128	1.041750	-1.714051
C	3.663991	-1.106735	1.093020
C	3.814535	2.031337	-0.540454
C	1.636400	0.289945	0.510908
C	5.088175	0.839995	-2.412749
C	1.119310	0.841634	1.682814
C	0.714243	-0.136911	-0.438167
C	-0.241514	0.992313	1.881682
C	-0.653003	-0.007206	-0.263905
C	-1.131403	0.569350	0.903681
C	1.823033	-2.693722	1.687069
C	2.078962	-4.005024	0.102600
C	-3.373604	0.609398	0.189606
C	-4.261211	-0.452701	0.225665
C	-3.455292	1.561635	-0.816533
C	-5.243822	-0.563317	-0.745995
C	-4.430744	1.448329	-1.792393
C	-5.320491	0.384966	-1.752755
H	2.997980	1.343365	-2.440912
H	3.676784	-0.828520	2.146487
H	4.684318	-1.329898	0.783007
H	4.696562	2.672497	-0.555228
H	2.922264	2.667284	-0.505421
H	5.372057	1.739866	-2.959808
H	5.878007	0.614000	-1.695077
H	5.033008	0.018912	-3.126687
H	1.079054	-0.604865	-1.341585
H	-0.616750	1.430384	2.796456
H	-1.325516	-0.369328	-1.029233
H	1.490786	-2.167978	2.569411
H	1.940963	-4.843426	-0.561968
H	-4.188621	-1.188531	1.015287
H	-2.763630	2.394009	-0.836225
H	-5.942025	-1.388158	-0.720872
H	-4.501725	2.187895	-2.577597

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	1.732957
Cl2	C27	1.726456
O3	C9	1.396565
O3	C10	1.422126
O4	C9	1.392814
O4	C12	1.408079
O5	C19	1.356460
O5	C22	1.368145
N6	C11	1.435951
N6	C20	1.342153
N6	N7	1.335745
N7	C21	1.309979
N8	C20	1.306954
N8	C21	1.350258
C9	C13	1.527470
C9	C11	1.534518
C10	C14	1.514131
C10	H28	1.095522
C10	C12	1.536090
C11	H30	1.089485
C11	H29	1.089660
C12	H31	1.090539
C12	H32	1.096268
C13	C16	1.390440
C13	C15	1.394671
C14	H33	1.090702
C14	H34	1.090854
C14	H35	1.089462
C15	C17	1.383508
C16	C18	1.384396
C16	H36	1.080848
C17	C19	1.388267
C17	H37	1.081443
C18	H38	1.081265
C18	C19	1.387278
C20	H39	1.079501
C21	H40	1.078709
C22	C24	1.387712
C22	C23	1.384630
C23	H41	1.081766
C23	C25	1.386320
C24	H42	1.082419
C24	C26	1.384430
C25	C27	1.385166
C25	H43	1.080963
C26	C27	1.387069
C26	H44	1.080991

Total SCF energy

	Value	Units
Total Energy	-2044.66725716	Eh
Nuclear Repulsion	2757.53610606	Eh
Electronic Energy	-4802.20336321	Eh
One Electron Energy	-8285.33192510	Eh
Two Electron Energy	3483.12856189	Eh
Potential Energy	-4083.38698005	Eh
Kinetic Energy	2038.71972289	Eh
Virial Ratio	2.00291729
Dispersion correction	-0.025284615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28538	-24.01100	0.27437
y	0.74744	0.61264	1.36009
z	-8.73868	8.28361	-0.45508
μ [Debye]			3.71156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66725716	Eh
Final Single Point Energy	-2044.69254177
Nuclear Repulsion	2757.53610606	Eh
Dispersion correction	-0.025284615	Eh

Report data

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