prochloraz_CONF174_gas

Title:	prochloraz_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210836
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_CONF174_gas
Cl	-0.019086	0.137278	-2.426334
Cl	2.803794	-2.721830	1.158733
Cl	4.927685	1.664844	-1.049803
O	0.376621	-1.977831	-0.480522
O	-1.812374	-0.162123	2.553292
N	-2.176283	-0.667527	0.370577
N	-2.362706	1.542492	1.158672
N	-2.228573	3.553381	0.260557
C	-3.099617	-0.497896	-0.748721
C	-1.747118	-2.033149	0.634670
C	-4.474412	-1.112841	-0.503959
C	-0.248122	-2.185926	0.787097
C	-2.104532	0.178191	1.432153
C	-5.222354	-0.498950	0.670423
C	1.432046	-1.159967	-0.568727
C	-2.950798	2.410276	2.050271
C	-1.931316	2.303187	0.104035
C	1.389405	-0.088134	-1.462718
C	2.622263	-1.346249	0.137257
C	-2.875345	3.633028	1.464785
C	2.453789	0.780038	-1.626385
C	3.695493	-0.480728	0.003714
C	3.598354	0.583855	-0.873546
H	-3.220830	0.558211	-0.974987
H	-2.635061	-0.947577	-1.626836
H	-2.077739	-2.654625	-0.197721
H	-2.222862	-2.429675	1.535545
H	-4.388560	-2.194384	-0.366035
H	-5.053089	-0.977249	-1.421406
H	0.139297	-1.498062	1.540412
H	-0.037667	-3.202014	1.126765
H	-4.738742	-0.713628	1.624144
H	-5.300496	0.584992	0.573186
H	-6.235014	-0.896240	0.733817
H	-3.358324	2.076326	2.987937
H	-1.378650	1.882188	-0.721681
H	-3.247015	4.571160	1.843870
H	2.382716	1.601924	-2.323925
H	4.599532	-0.649626	0.570671

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	1.721399
Cl2	C19	1.722960
Cl3	C23	1.722418
O4	C12	1.428449
O4	C15	1.338134
O5	C13	1.207527
N6	C9	1.460872
N6	C10	1.455627
N6	C13	1.359165
N7	C13	1.415190
N7	C16	1.376172
N7	C17	1.370041
N8	C20	1.369242
N8	C17	1.294545
C9	C11	1.525820
C9	H25	1.090464
C9	H24	1.086854
C10	C12	1.514452
C10	H27	1.093225
C10	H26	1.090146
C11	C14	1.521661
C11	H28	1.093677
C11	H29	1.093143
C12	H31	1.091834
C12	H30	1.091208
C14	H33	1.091096
C14	H32	1.090665
C14	H34	1.089651
C15	C18	1.396375
C15	C19	1.396328
C16	C20	1.357796
C16	H35	1.075555
C17	H36	1.079114
C18	C21	1.383265
C19	C22	1.385201
C20	H37	1.077931
C21	C23	1.383938
C21	H38	1.080329
C22	C23	1.382880
C22	H39	1.080395

Total SCF energy

	Value	Units
Total Energy	-2276.63906177	Eh
Nuclear Repulsion	2453.34424221	Eh
Electronic Energy	-4729.98330398	Eh
One Electron Energy	-8005.33857894	Eh
Two Electron Energy	3275.35527496	Eh
Potential Energy	-4547.50972913	Eh
Kinetic Energy	2270.87066736	Eh
Virial Ratio	2.00254017
Dispersion correction	-0.023820052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05405	44.31911	-0.73495
y	-3.24407	1.92663	-1.31744
z	7.77974	-8.07068	-0.29094
μ [Debye]			3.90515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63906177	Eh
Final Single Point Energy	-2276.66288183
Nuclear Repulsion	2453.34424221	Eh
Dispersion correction	-0.023820052	Eh

Report data

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