prochloraz_CONF199_gas

Title:	prochloraz_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210830
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_CONF199_gas
Cl	0.490794	1.486007	0.055141
Cl	2.001580	-3.345897	-1.720474
Cl	5.576715	0.645564	-1.420574
O	0.119671	-1.335372	-0.698119
O	-1.378637	-0.260123	2.858953
N	-2.274597	-0.546626	0.803162
N	-2.617317	1.447100	2.026657
N	-4.073266	3.106582	2.069818
C	-2.780525	-0.009737	-0.454903
C	-1.700027	-1.881346	0.758700
C	-4.146996	-0.557192	-0.848753
C	-0.196412	-1.909063	0.572512
C	-2.043195	0.152581	1.938372
C	-4.624511	0.044811	-2.161623
C	1.378482	-0.888960	-0.841259
C	-1.999030	2.498395	2.665411
C	-3.876199	1.879571	1.707452
C	1.713872	0.428234	-0.532999
C	2.388207	-1.717647	-1.325491
C	-2.905660	3.509005	2.659877
C	2.998754	0.912819	-0.709307
C	3.680540	-1.257838	-1.513588
C	3.972838	0.058055	-1.196516
H	-2.810281	1.077263	-0.402075
H	-2.057654	-0.244804	-1.237586
H	-2.180825	-2.427929	-0.053762
H	-1.933332	-2.417271	1.679496
H	-4.877216	-0.359640	-0.059814
H	-4.098834	-1.645840	-0.941642
H	0.298211	-1.361333	1.376621
H	0.147515	-2.948403	0.607889
H	-4.729711	1.128156	-2.087407
H	-3.924665	-0.163180	-2.972253
H	-5.592932	-0.359964	-2.452122
H	-0.996695	2.422118	3.047718
H	-4.610014	1.240392	1.243866
H	-2.786024	4.506685	3.049946
H	3.232846	1.939207	-0.466498
H	4.444762	-1.918920	-1.895782

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	1.720672
Cl2	C19	1.719503
Cl3	C23	1.722728
O4	C12	1.429522
O4	C15	1.343271
O5	C13	1.208069
N6	C9	1.458403
N6	C10	1.453817
N6	C13	1.353196
N7	C13	1.418869
N7	C16	1.376774
N7	C17	1.368834
N8	C20	1.368728
N8	C17	1.294489
C9	C11	1.523833
C9	H25	1.091051
C9	H24	1.088690
C10	C12	1.515352
C10	H26	1.090878
C10	H27	1.090648
C11	C14	1.521202
C11	H29	1.093665
C11	H28	1.093011
C12	H31	1.095338
C12	H30	1.091445
C14	H32	1.090968
C14	H33	1.090947
C14	H34	1.089069
C15	C18	1.393740
C15	C19	1.393107
C16	C20	1.357697
C16	H35	1.075478
C17	H36	1.077936
C18	C21	1.384496
C19	C22	1.384532
C20	H37	1.077883
C21	C23	1.384498
C21	H38	1.080383
C22	C23	1.384755
C22	H39	1.080341

Total SCF energy

	Value	Units
Total Energy	-2276.64204785	Eh
Nuclear Repulsion	2425.42297579	Eh
Electronic Energy	-4702.06502364	Eh
One Electron Energy	-7949.39308805	Eh
Two Electron Energy	3247.32806441	Eh
Potential Energy	-4547.51669374	Eh
Kinetic Energy	2270.87464589	Eh
Virial Ratio	2.00253973
Dispersion correction	-0.022955801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.65406	41.96520	0.31114
y	0.15579	-1.21030	-1.05451
z	2.70945	-3.70954	-1.00010
μ [Debye]			3.77779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64204785	Eh
Final Single Point Energy	-2276.66500365
Nuclear Repulsion	2425.42297579	Eh
Dispersion correction	-0.022955801	Eh

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