prochloraz_CONF506_gas

Title:	prochloraz_CONF506_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210778
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_CONF506_gas
Cl	0.295911	1.280920	-1.567763
Cl	2.325472	-3.025768	0.883735
Cl	5.593969	0.407097	-1.635517
O	0.207274	-1.217729	-0.040704
O	-2.919829	1.620797	-0.945941
N	-2.522594	-0.315634	0.175696
N	-2.512028	1.750589	1.289555
N	-2.906326	2.501158	3.326398
C	-2.796067	-1.089101	-1.037048
C	-1.776482	-0.958287	1.246781
C	-4.283444	-1.334202	-1.251627
C	-0.284313	-0.704032	1.191004
C	-2.668491	1.027531	0.071183
C	-4.934159	-2.115111	-0.119537
C	1.449049	-0.829711	-0.382088
C	-1.815342	2.928729	1.414132
C	-3.164158	1.559095	2.474932
C	1.658905	0.332966	-1.120175
C	2.561744	-1.588504	-0.030110
C	-2.055866	3.356645	2.682152
C	2.927592	0.722184	-1.514660
C	3.840790	-1.223115	-0.414337
C	4.008900	-0.063543	-1.152201
H	-2.362919	-0.582017	-1.899151
H	-2.275073	-2.041599	-0.943713
H	-1.969103	-2.028844	1.181128
H	-2.129171	-0.655380	2.230967
H	-4.394046	-1.883155	-2.190398
H	-4.795245	-0.381058	-1.398462
H	-0.075891	0.367162	1.276976
H	0.199023	-1.206188	2.035800
H	-5.989290	-2.297429	-0.321315
H	-4.456628	-3.086849	0.022973
H	-4.876514	-1.574637	0.826448
H	-1.225078	3.330016	0.608945
H	-3.841966	0.733685	2.633520
H	-1.666574	4.236683	3.167998
H	3.066916	1.624078	-2.092836
H	4.689104	-1.831282	-0.135982

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	1.719507
Cl2	C19	1.719496
Cl3	C23	1.722655
O4	C12	1.422198
O4	C15	1.345030
O5	C13	1.204025
N6	C9	1.464168
N6	C10	1.454960
N6	C13	1.355102
N7	C13	1.425386
N7	C16	1.374374
N7	C17	1.366405
N8	C20	1.367550
N8	C17	1.295745
C9	C11	1.522632
C9	H24	1.089942
C9	H25	1.089678
C10	C12	1.514703
C10	H26	1.089727
C10	H27	1.088469
C11	C14	1.521472
C11	H28	1.093103
C11	H29	1.091780
C12	H31	1.095196
C12	H30	1.094663
C14	H33	1.092071
C14	H34	1.091019
C14	H32	1.089613
C15	C18	1.393065
C15	C19	1.392029
C16	C20	1.359720
C16	H35	1.075997
C17	H36	1.079757
C18	C21	1.384441
C19	C22	1.384593
C20	H37	1.077990
C21	C23	1.384908
C21	H38	1.080329
C22	C23	1.384670
C22	H39	1.080271

Total SCF energy

	Value	Units
Total Energy	-2276.63866672	Eh
Nuclear Repulsion	2437.04138905	Eh
Electronic Energy	-4713.68005578	Eh
One Electron Energy	-7972.53911408	Eh
Two Electron Energy	3258.85905830	Eh
Potential Energy	-4547.51948742	Eh
Kinetic Energy	2270.88082070	Eh
Virial Ratio	2.00253551
Dispersion correction	-0.023598959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.70318	42.29314	0.58996
y	-5.21104	3.93801	-1.27303
z	7.85201	-7.97175	-0.11974
μ [Debye]			3.57933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63866672	Eh
Final Single Point Energy	-2276.66226568
Nuclear Repulsion	2437.04138905	Eh
Dispersion correction	-0.023598959	Eh

Report data

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