prochloraz_CONF433_gas

Title:	prochloraz_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210788
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_CONF433_gas
Cl	0.851199	0.107927	1.768559
Cl	1.454400	-1.629996	-3.261505
Cl	5.741016	-0.048573	-0.443976
O	-0.024083	-0.964352	-0.813514
O	-2.341918	0.546750	2.599871
N	-2.518127	-0.325948	0.508649
N	-2.554739	1.994883	0.857547
N	-2.074964	4.133373	0.613053
C	-2.547943	-1.687137	1.037907
C	-2.265285	-0.158320	-0.912427
C	-3.967288	-2.177330	1.287558
C	-0.817227	0.135742	-1.245888
C	-2.462833	0.682494	1.409370
C	-3.982711	-3.603057	1.818621
C	1.298784	-0.732494	-0.738217
C	-3.533140	2.526150	0.048052
C	-1.718990	3.022915	1.181122
C	1.872442	-0.228043	0.426787
C	2.140493	-1.006548	-1.812709
C	-3.212797	3.841870	-0.083788
C	3.236564	-0.016345	0.531560
C	3.508352	-0.807424	-1.733201
C	4.041465	-0.307026	-0.557175
H	-2.043709	-2.337684	0.323460
H	-1.964726	-1.729467	1.957349
H	-2.871540	0.635574	-1.345618
H	-2.577370	-1.077539	-1.409232
H	-4.542181	-2.119652	0.358419
H	-4.458073	-1.510771	2.000280
H	-0.717221	0.276209	-2.327588
H	-0.494671	1.061368	-0.759084
H	-5.000907	-3.947917	1.995695
H	-3.518195	-4.297403	1.116221
H	-3.441533	-3.678427	2.762779
H	-4.372060	1.951020	-0.304724
H	-0.862198	2.878501	1.820650
H	-3.747306	4.597419	-0.637112
H	3.660085	0.371667	1.446576
H	4.143009	-1.032996	-2.577834

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	1.719350
Cl2	C19	1.720006
Cl3	C23	1.722813
O4	C12	1.423458
O4	C15	1.345141
O5	C13	1.204300
N6	C9	1.460766
N6	C10	1.453095
N6	C13	1.353259
N7	C13	1.426646
N7	C16	1.376516
N7	C17	1.363828
N8	C20	1.365733
N8	C17	1.297126
C9	C11	1.522220
C9	H24	1.089907
C9	H25	1.089636
C10	C12	1.514774
C10	H27	1.090493
C10	H26	1.088792
C11	C14	1.521500
C11	H28	1.094133
C11	H29	1.092311
C12	H30	1.095357
C12	H31	1.094442
C14	H33	1.091447
C14	H34	1.090866
C14	H32	1.089498
C15	C18	1.393122
C15	C19	1.392161
C16	C20	1.360559
C16	H35	1.076574
C17	H36	1.078862
C18	C21	1.384421
C19	C22	1.384561
C20	H37	1.078296
C21	C23	1.384812
C21	H38	1.080360
C22	C23	1.384791
C22	H39	1.080313

Total SCF energy

	Value	Units
Total Energy	-2276.63909874	Eh
Nuclear Repulsion	2429.14711181	Eh
Electronic Energy	-4705.78621055	Eh
One Electron Energy	-7956.82974447	Eh
Two Electron Energy	3251.04353392	Eh
Potential Energy	-4547.51771339	Eh
Kinetic Energy	2270.87861465	Eh
Virial Ratio	2.00253668
Dispersion correction	-0.022884806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.04191	41.66089	-0.38102
y	-7.28913	6.02418	-1.26494
z	6.78440	-8.06528	-1.28088
μ [Debye]			4.67712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63909874	Eh
Final Single Point Energy	-2276.66198355
Nuclear Repulsion	2429.14711181	Eh
Dispersion correction	-0.022884806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License