prochloraz_CONF791_water

Title:	prochloraz_CONF791_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210740
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_CONF791_water
Cl	2.190162	-2.639228	-1.737753
Cl	0.808000	1.356218	1.563155
Cl	5.981677	0.442933	0.488876
O	0.339002	-0.897759	-0.290487
O	-2.763094	-0.715098	-1.952855
N	-2.382129	-0.623400	0.290655
N	-3.134412	1.253083	-0.890844
N	-4.342538	3.026049	-1.388621
C	-2.757981	-0.074010	1.593404
C	-1.720403	-1.918203	0.315610
C	-4.044002	-0.676866	2.142751
C	-0.253729	-1.790558	0.656288
C	-2.744110	-0.115954	-0.894275
C	-5.276360	-0.389636	1.301050
C	1.635353	-0.608123	-0.078540
C	-2.436009	2.342191	-0.421856
C	-4.266314	1.729708	-1.472150
C	2.642402	-1.333649	-0.711187
C	2.023114	0.439404	0.753522
C	-3.197342	3.419455	-0.743989
C	3.981458	-1.021446	-0.551963
C	3.352826	0.777243	0.936242
C	4.317652	0.034977	0.277230
H	-1.936960	-0.267483	2.284171
H	-2.855337	1.007213	1.540334
H	-1.843314	-2.414127	-0.643563
H	-2.189335	-2.559762	1.063282
H	-4.179682	-0.261869	3.144132
H	-3.926834	-1.755088	2.277729
H	-0.109307	-1.415669	1.673282
H	0.208862	-2.779968	0.600666
H	-6.167956	-0.793603	1.781169
H	-5.434146	0.682626	1.170636
H	-5.219924	-0.846440	0.311570
H	-1.469064	2.260265	0.043780
H	-5.000898	1.080521	-1.921103
H	-2.976878	4.456974	-0.552619
H	4.742944	-1.594966	-1.060690
H	3.626141	1.599949	1.581418

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	1.721306
Cl2	C19	1.724110
Cl3	C23	1.726326
O4	C12	1.429966
O4	C15	1.345116
O5	C13	1.216522
N6	C9	1.462959
N6	C10	1.454310
N6	C13	1.338877
N7	C13	1.423590
N7	C16	1.376180
N7	C17	1.358783
N8	C20	1.371784
N8	C17	1.301264
C9	C11	1.522848
C9	H24	1.090260
C9	H25	1.086894
C10	C12	1.511121
C10	H27	1.091104
C10	H26	1.086766
C11	C14	1.519759
C11	H29	1.092936
C11	H28	1.092426
C12	H31	1.093625
C12	H30	1.093470
C14	H33	1.091627
C14	H34	1.091295
C14	H32	1.090251
C15	C18	1.393118
C15	C19	1.392838
C16	C20	1.357901
C16	H35	1.076342
C17	H36	1.078247
C18	C21	1.384158
C19	C22	1.384072
C20	H37	1.077809
C21	C23	1.384419
C21	H38	1.080550
C22	C23	1.384249
C22	H39	1.080647

Solvation input


CPCM Dielectric	-0.03685503Eh
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	-2276.65512804	Eh
Nuclear Repulsion	2416.08593413	Eh
Electronic Energy	-4692.74106217	Eh
One Electron Energy	-7930.67451929	Eh
Two Electron Energy	3237.93345712	Eh
Potential Energy	-4547.50433034	Eh
Kinetic Energy	2270.84920230	Eh
Virial Ratio	2.00255672
Dispersion correction	-0.023417867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.77004	45.86566	1.09563
y	-2.30682	0.70956	-1.59726
z	12.06334	-8.75129	3.31205
μ [Debye]			9.75246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65512804	Eh
Final Single Point Energy	-2276.6785459
CPCM Dielectric	-0.03685503	Eh
Nuclear Repulsion	2416.08593413	Eh
Dispersion correction	-0.023417867	Eh

Report data

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