prochloraz_CONF867_water

Title:	prochloraz_CONF867_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210737
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_CONF867_water
Cl	0.582863	-2.434133	-1.230987
Cl	2.146174	2.101718	1.149958
Cl	5.745587	-0.980947	-1.379898
O	0.232790	0.064907	0.269743
O	-3.867943	-0.208289	-1.121175
N	-2.491059	-0.554257	0.632343
N	-2.997821	1.636400	-0.137549
N	-2.204198	3.694611	-0.166373
C	-2.708690	-1.999267	0.527560
C	-1.651192	-0.099898	1.727061
C	-4.066269	-2.462116	1.042159
C	-0.189445	-0.448406	1.533658
C	-3.132203	0.219005	-0.250574
C	-4.352089	-2.073470	2.484337
C	1.507634	-0.196278	-0.073870
C	-4.082568	2.476472	-0.264885
C	-1.891690	2.434203	-0.097481
C	1.835088	-1.332074	-0.808297
C	2.535702	0.682253	0.255495
C	-3.571793	3.732725	-0.259109
C	3.130796	-1.583928	-1.223417
C	3.843316	0.456188	-0.137440
C	4.122118	-0.682685	-0.874519
H	-2.571064	-2.311501	-0.507565
H	-1.921993	-2.485759	1.103392
H	-1.975146	-0.582144	2.650553
H	-1.775649	0.967564	1.888956
H	-4.080451	-3.550258	0.946802
H	-4.859314	-2.088962	0.393402
H	0.385062	-0.005307	2.351494
H	-0.032392	-1.529566	1.569468
H	-5.313396	-2.474849	2.806207
H	-3.591315	-2.461058	3.164793
H	-4.399720	-0.990866	2.613870
H	-5.094075	2.112537	-0.318365
H	-0.889642	2.043949	-0.051916
H	-4.115195	4.661717	-0.316353
H	3.352090	-2.466058	-1.806673
H	4.624071	1.154858	0.126975

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	1.720834
Cl2	C19	1.722404
Cl3	C23	1.726273
O4	C12	1.428024
O4	C15	1.345925
O5	C13	1.217308
N6	C9	1.465059
N6	C10	1.452662
N6	C13	1.337364
N7	C13	1.428230
N7	C16	1.377901
N7	C17	1.364412
N8	C20	1.371265
N8	C17	1.300398
C9	C11	1.523831
C9	H24	1.089915
C9	H25	1.089564
C10	C12	1.515113
C10	H26	1.091029
C10	H27	1.086819
C11	C14	1.520729
C11	H28	1.092404
C11	H29	1.090436
C12	H30	1.093275
C12	H31	1.093094
C14	H33	1.091798
C14	H34	1.091366
C14	H32	1.090329
C15	C19	1.391841
C15	C18	1.391633
C16	C20	1.356133
C16	H35	1.076316
C17	H36	1.076325
C18	C21	1.383696
C19	C22	1.383964
C20	H37	1.077770
C21	C23	1.384445
C21	H38	1.080422
C22	C23	1.384936
C22	H39	1.080571

Solvation input


CPCM Dielectric	-0.03568947Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.65407864	Eh
Nuclear Repulsion	2419.57315425	Eh
Electronic Energy	-4696.22723289	Eh
One Electron Energy	-7937.58137060	Eh
Two Electron Energy	3241.35413770	Eh
Potential Energy	-4547.49585175	Eh
Kinetic Energy	2270.84177311	Eh
Virial Ratio	2.00255954
Dispersion correction	-0.022970121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.67222	42.44737	0.77515
y	-7.52483	5.32074	-2.20410
z	17.56898	-15.11061	2.45837
μ [Debye]			8.62058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65407864	Eh
Final Single Point Energy	-2276.67704876
CPCM Dielectric	-0.03568947	Eh
Nuclear Repulsion	2419.57315425	Eh
Dispersion correction	-0.022970121	Eh

Report data

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