prochloraz_CONF793_gas

Title:	prochloraz_CONF793_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210761
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF793_gas
Cl	2.541147	-1.884548	1.983397
Cl	0.414041	0.691603	-2.210874
Cl	5.711716	-0.116059	-1.970617
O	0.392336	-0.683685	0.394559
O	-2.488750	0.051878	2.695901
N	-2.378365	-0.536552	0.495022
N	-2.931052	1.644219	1.141411
N	-3.895059	3.621509	1.284629
C	-3.059831	-0.459420	-0.789991
C	-1.675854	-1.769351	0.782496
C	-4.348774	-1.275711	-0.842111
C	-0.352967	-1.842808	0.046154
C	-2.586404	0.325537	1.527085
C	-5.395970	-0.818039	0.162172
C	1.608397	-0.581139	-0.165503
C	-2.349650	2.432780	0.171970
C	-3.839789	2.429563	1.789640
C	2.738145	-1.088422	0.473519
C	1.790166	0.057989	-1.389103
C	-2.961721	3.640885	0.284135
C	4.004452	-0.947292	-0.067768
C	3.044522	0.212967	-1.953738
C	4.142793	-0.298132	-1.283130
H	-3.290787	0.576474	-1.026751
H	-2.370406	-0.795457	-1.567579
H	-2.279559	-2.637375	0.502049
H	-1.505154	-1.838608	1.854471
H	-4.136698	-2.339208	-0.701084
H	-4.745172	-1.186322	-1.856947
H	0.174935	-2.753905	0.347860
H	-0.496616	-1.888844	-1.039123
H	-5.614391	0.245740	0.053048
H	-6.330994	-1.360169	0.023592
H	-5.077560	-0.989910	1.190927
H	-1.543593	2.081056	-0.449074
H	-4.429718	2.056075	2.611742
H	-2.773111	4.530547	-0.295102
H	4.866111	-1.341473	0.451142
H	3.159440	0.720804	-2.900307

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	1.718242
Cl2	C19	1.723512
Cl3	C23	1.722588
O4	C12	1.421418
O4	C15	1.342754
O5	C13	1.204390
N6	C9	1.456573
N6	C10	1.447742
N6	C13	1.360747
N7	C13	1.416492
N7	C16	1.378286
N7	C17	1.364833
N8	C20	1.368387
N8	C17	1.295695
C9	C11	1.526572
C9	H25	1.092186
C9	H24	1.087415
C10	C12	1.515792
C10	H26	1.093881
C10	H27	1.087688
C11	C14	1.521403
C11	H28	1.093568
C11	H29	1.093167
C12	H31	1.095710
C12	H30	1.095356
C14	H32	1.091440
C14	H34	1.090533
C14	H33	1.089669
C15	C18	1.393562
C15	C19	1.392380
C16	C20	1.358944
C16	H35	1.076631
C17	H36	1.078592
C18	C21	1.384356
C19	C22	1.384283
C20	H37	1.078234
C21	C23	1.384793
C21	H38	1.080325
C22	C23	1.384607
C22	H39	1.080323

Total SCF energy

	Value	Units
Total Energy	-2276.63820258	Eh
Nuclear Repulsion	2409.78948048	Eh
Electronic Energy	-4686.42768305	Eh
One Electron Energy	-7918.00714946	Eh
Two Electron Energy	3231.57946641	Eh
Potential Energy	-4547.51948563	Eh
Kinetic Energy	2270.88128305	Eh
Virial Ratio	2.00253510
Dispersion correction	-0.023122166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.77299	46.18700	0.41401
y	-4.80640	3.01206	-1.79434
z	0.54393	-2.19102	-1.64709
μ [Debye]			6.27981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63820258	Eh
Final Single Point Energy	-2276.66132474
Nuclear Repulsion	2409.78948048	Eh
Dispersion correction	-0.023122166	Eh

Report data

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