prochloraz_CONF744_water

Title:	prochloraz_CONF744_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434940
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_CONF744_water
Cl	2.430824	0.534394	2.009875
Cl	0.176435	-1.188021	-2.530370
Cl	5.525876	-0.958393	-2.118790
O	0.226102	-0.144443	0.213272
O	-4.003882	1.347483	-0.307116
N	-2.582096	-0.249800	0.420863
N	-2.611010	1.917029	1.383028
N	-1.293132	3.270973	2.521185
C	-3.131391	-1.194268	-0.550886
C	-1.712345	-0.822979	1.434566
C	-4.439821	-1.827661	-0.096863
C	-0.364643	-1.252508	0.893585
C	-3.108644	0.981509	0.432636
C	-4.948902	-2.831333	-1.119143
C	1.444541	-0.366266	-0.313377
C	-3.432857	2.811496	2.033745
C	-1.329979	2.256579	1.709544
C	2.598355	-0.080730	0.410354
C	1.592068	-0.848604	-1.610657
C	-2.602647	3.618124	2.739685
C	3.860362	-0.254373	-0.130155
C	2.839807	-1.033830	-2.180674
C	3.960980	-0.735725	-1.424657
H	-3.257008	-0.692203	-1.509520
H	-2.385479	-1.973054	-0.709102
H	-2.189925	-1.714444	1.848728
H	-1.590374	-0.137945	2.268784
H	-5.189990	-1.051538	0.064178
H	-4.290946	-2.327218	0.864145
H	0.257032	-1.575794	1.732982
H	-0.461827	-2.101593	0.212378
H	-5.882280	-3.286286	-0.788132
H	-5.138265	-2.356603	-2.083210
H	-4.230344	-3.636393	-1.281681
H	-4.505843	2.774792	1.959048
H	-0.470388	1.754420	1.300046
H	-2.875934	4.428944	3.395110
H	4.742387	-0.021506	0.449081
H	2.931390	-1.403364	-3.192027

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	1.721892
Cl2	C19	1.721944
Cl3	C23	1.726355
O4	C15	1.345793
O4	C12	1.428150
O5	C13	1.217629
N6	C10	1.453477
N6	C13	1.339221
N6	C9	1.462204
N7	C16	1.378019
N7	C13	1.423405
N7	C17	1.364898
N8	C17	1.299659
N8	C20	1.372256
C9	H25	1.089920
C9	C11	1.522929
C9	H24	1.089416
C10	C12	1.514416
C10	H27	1.086309
C10	H26	1.092851
C11	H28	1.091354
C11	H29	1.093278
C11	C14	1.520387
C12	H30	1.093426
C12	H31	1.092901
C14	H34	1.091268
C14	H33	1.091170
C14	H32	1.089837
C15	C18	1.391619
C15	C19	1.391887
C16	H35	1.076209
C16	C20	1.355820
C17	H36	1.076452
C18	C21	1.383822
C19	C22	1.384226
C20	H37	1.077820
C21	H38	1.080606
C21	C23	1.384760
C22	H39	1.080638
C22	C23	1.384723

Solvation input


CPCM Dielectric	-0.03586112Eh
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	-2276.65674148	Eh
Nuclear Repulsion	2402.39228470	Eh
Electronic Energy	-4679.04902617	Eh
One Electron Energy	-7903.17280098	Eh
Two Electron Energy	3224.12377481	Eh
Potential Energy	-4547.49488114	Eh
Kinetic Energy	2270.83813966	Eh
Virial Ratio	2.00256231
Dispersion correction	-0.022138843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.31791	43.60359	0.28568
y	-10.25414	6.96873	-3.28541
z	7.90833	-7.55417	0.35416
μ [Debye]			8.43055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65674148	Eh
Final Single Point Energy	-2276.67888032
CPCM Dielectric	-0.03586112	Eh
Nuclear Repulsion	2402.3922847	Eh
Dispersion correction	-0.022138843	Eh

Report data

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