prochloraz_CONF177_water

Title:	prochloraz_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210749
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_CONF177_water
Cl	2.443599	-2.854477	-1.662320
Cl	0.653911	0.340389	2.284238
Cl	5.075348	1.643047	-0.443558
O	0.529655	-1.934352	0.487433
O	-2.510253	-0.332601	-1.979430
N	-2.201769	-0.694826	0.240439
N	-2.699106	1.446013	-0.582631
N	-2.362904	3.523940	0.066542
C	-2.687854	-0.422515	1.595444
C	-1.817137	-2.076084	-0.032569
C	-4.081828	-0.979434	1.853559
C	-0.407653	-2.227676	-0.559654
C	-2.474778	0.066789	-0.831048
C	-5.174909	-0.345879	1.007414
C	1.573549	-1.132371	0.229799
C	-3.658343	2.207407	-1.208495
C	-1.943743	2.298067	0.165700
C	2.536718	-1.397514	-0.745372
C	1.766519	0.006652	1.013465
C	-3.442970	3.476830	-0.779712
C	3.608862	-0.549485	-0.968003
C	2.838024	0.861472	0.827847
C	3.742491	0.579333	-0.180304
H	-1.976733	-0.867901	2.288596
H	-2.682216	0.645585	1.797205
H	-2.496852	-2.537619	-0.751257
H	-1.917770	-2.643184	0.891495
H	-4.293383	-0.810503	2.911947
H	-4.084943	-2.063799	1.714996
H	-0.278790	-3.262807	-0.877476
H	-0.236939	-1.583826	-1.423628
H	-5.192412	0.739667	1.119341
H	-5.066540	-0.573275	-0.054627
H	-6.154012	-0.719882	1.307157
H	-4.399483	1.784441	-1.864905
H	-1.083909	1.970684	0.728508
H	-4.005318	4.360998	-1.032380
H	4.333003	-0.780131	-1.736450
H	2.954553	1.734265	1.454715

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	1.724009
Cl2	C19	1.721668
Cl3	C23	1.725485
O4	C12	1.435610
O4	C15	1.341366
O5	C13	1.216368
N6	C9	1.465084
N6	C10	1.459571
N6	C13	1.342638
N7	C13	1.419258
N7	C16	1.375341
N7	C17	1.362560
N8	C20	1.372919
N8	C17	1.299343
C9	C11	1.523137
C9	H24	1.088357
C9	H25	1.087004
C10	C12	1.512430
C10	H26	1.091577
C10	H27	1.088863
C11	C14	1.520585
C11	H29	1.093187
C11	H28	1.092464
C12	H31	1.090934
C12	H30	1.090464
C14	H33	1.091505
C14	H32	1.091441
C14	H34	1.090122
C15	C18	1.396049
C15	C19	1.395974
C16	C20	1.357083
C16	H35	1.076598
C17	H36	1.078539
C18	C21	1.384995
C19	C22	1.383219
C20	H37	1.077882
C21	C23	1.382952
C21	H38	1.080781
C22	C23	1.383485
C22	H39	1.080884

Solvation input


CPCM Dielectric	-0.03109093Eh
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	-2276.65373763	Eh
Nuclear Repulsion	2447.93504761	Eh
Electronic Energy	-4724.58878524	Eh
One Electron Energy	-7994.45963390	Eh
Two Electron Energy	3269.87084867	Eh
Potential Energy	-4547.49427009	Eh
Kinetic Energy	2270.84053246	Eh
Virial Ratio	2.00255994
Dispersion correction	-0.023924862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.47225	44.70218	-0.77007
y	-2.94307	1.06420	-1.87887
z	5.75767	-4.70497	1.05270
μ [Debye]			5.81362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65373763	Eh
Final Single Point Energy	-2276.67766249
CPCM Dielectric	-0.03109093	Eh
Nuclear Repulsion	2447.93504761	Eh
Dispersion correction	-0.023924862	Eh

Report data

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