prochloraz_CONF753_gas

Title:	prochloraz_CONF753_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434959
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF753_gas
Cl	1.823365	-2.338451	-2.356852
Cl	1.085054	0.618054	2.049826
Cl	6.059710	-0.427050	0.328231
O	0.268509	-0.998889	-0.259318
O	-4.262011	1.181865	1.368661
N	-2.497881	0.178334	0.351003
N	-3.436850	2.170212	-0.497187
N	-4.308713	3.726847	-1.796959
C	-2.441134	-0.815647	1.422471
C	-1.894826	-0.190549	-0.918346
C	-3.475676	-1.927804	1.295119
C	-0.395006	0.010257	-1.015243
C	-3.443968	1.143508	0.484449
C	-3.321878	-2.947319	2.414578
C	1.600127	-0.845650	-0.139535
C	-2.379705	2.858268	-1.053902
C	-4.572443	2.762369	-0.973282
C	2.475610	-1.431264	-1.050313
C	2.146712	-0.114322	0.912340
C	-2.944841	3.807616	-1.844591
C	3.848645	-1.314808	-0.914766
C	3.515663	0.018418	1.070127
C	4.354298	-0.583938	0.147224
H	-1.438016	-1.237502	1.428284
H	-2.569234	-0.300229	2.373929
H	-2.357502	0.374129	-1.725915
H	-2.116789	-1.242148	-1.124220
H	-3.367823	-2.432728	0.330441
H	-4.478442	-1.499253	1.317926
H	-0.098920	-0.060048	-2.067361
H	-0.109562	1.000206	-0.649771
H	-3.461510	-2.485178	3.392772
H	-4.056443	-3.746560	2.323264
H	-2.332515	-3.407504	2.404422
H	-1.354776	2.660182	-0.798538
H	-5.553825	2.424138	-0.680962
H	-2.442708	4.552604	-2.440797
H	4.509234	-1.783404	-1.629721
H	3.917554	0.584599	1.897808

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	C18	1.719144
Cl2	C19	1.719700
Cl3	C23	1.722152
O4	C15	1.345748
O4	C12	1.424798
O5	C13	1.205196
N6	C9	1.462622
N6	C13	1.358105
N6	C10	1.452927
N7	C17	1.366341
N7	C13	1.420486
N7	C16	1.378734
N8	C17	1.295459
N8	C20	1.367092
C9	H25	1.089650
C9	C11	1.524267
C9	H24	1.088228
C10	C12	1.516302
C10	H27	1.094309
C10	H26	1.088622
C11	H28	1.094159
C11	H29	1.090741
C11	C14	1.521924
C12	H31	1.093182
C12	H30	1.095245
C14	H34	1.091198
C14	H32	1.090841
C14	H33	1.089362
C15	C18	1.392455
C15	C19	1.392852
C16	C20	1.358613
C16	H35	1.074676
C17	H36	1.078407
C18	C21	1.384616
C19	C22	1.384393
C20	H37	1.078242
C21	C23	1.384803
C21	H38	1.080334
C22	H39	1.080339
C22	C23	1.384880

Total SCF energy

	Value	Units
Total Energy	-2276.63987898	Eh
Nuclear Repulsion	2366.89303105	Eh
Electronic Energy	-4643.53291002	Eh
One Electron Energy	-7831.84755742	Eh
Two Electron Energy	3188.31464740	Eh
Potential Energy	-4547.51321508	Eh
Kinetic Energy	2270.87333610	Eh
Virial Ratio	2.00253935
Dispersion correction	-0.021427714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.77032	39.24259	1.47227
y	-3.57666	2.42823	-1.14843
z	4.24417	-4.53863	-0.29446
μ [Debye]			4.80472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63987898	Eh
Final Single Point Energy	-2276.66130669
Nuclear Repulsion	2366.89303105	Eh
Dispersion correction	-0.021427714	Eh

Report data

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