prochloraz_CONF773_gas

Title:	prochloraz_CONF773_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210764
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_CONF773_gas
Cl	0.743707	-2.706462	-0.822613
Cl	1.985587	2.253987	0.773482
Cl	5.855385	-1.075080	-0.894232
O	0.209444	0.007017	0.178138
O	-4.415883	0.006031	-0.714117
N	-2.575045	-0.323904	0.561161
N	-3.117848	1.814887	-0.301827
N	-3.582655	3.954521	-0.590840
C	-2.850952	-1.754378	0.585781
C	-1.702165	0.181618	1.600548
C	-3.903388	-2.170361	1.606607
C	-0.266145	-0.293232	1.482537
C	-3.426490	0.437938	-0.174970
C	-4.090305	-3.680323	1.622676
C	1.510839	-0.255575	-0.041201
C	-1.911174	2.456734	-0.502181
C	-4.085405	2.779387	-0.388951
C	1.925326	-1.492620	-0.527289
C	2.482341	0.716965	0.182094
C	-2.229557	3.765555	-0.673881
C	3.257653	-1.755233	-0.797391
C	3.820989	0.480355	-0.079114
C	4.194335	-0.761993	-0.564775
H	-3.159266	-2.064165	-0.411658
H	-1.912169	-2.274417	0.786197
H	-2.066987	-0.143803	2.581884
H	-1.728401	1.268305	1.615395
H	-4.848422	-1.681140	1.367288
H	-3.615654	-1.829102	2.605724
H	0.329205	0.219253	2.246415
H	-0.182089	-1.368227	1.671171
H	-3.166092	-4.197905	1.885723
H	-4.848585	-3.976363	2.346440
H	-4.408485	-4.049651	0.646796
H	-0.971444	1.936962	-0.542535
H	-5.132312	2.542786	-0.285054
H	-1.555119	4.584825	-0.865292
H	3.556696	-2.719784	-1.181351
H	4.556779	1.252001	0.095581

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	1.719550
Cl2	C19	1.720157
Cl3	C23	1.722107
O4	C12	1.420490
O4	C15	1.345620
O5	C13	1.206699
N6	C9	1.457047
N6	C10	1.448377
N6	C13	1.359136
N7	C13	1.416807
N7	C16	1.381366
N7	C17	1.368948
N8	C20	1.368751
N8	C17	1.294008
C9	C11	1.524057
C9	H25	1.091751
C9	H24	1.088995
C10	C12	1.517090
C10	H26	1.096364
C10	H27	1.087105
C11	C14	1.521572
C11	H29	1.094296
C11	H28	1.090734
C12	H30	1.095715
C12	H31	1.094652
C14	H32	1.091446
C14	H34	1.090864
C14	H33	1.089249
C15	C19	1.392663
C15	C18	1.392250
C16	C20	1.357888
C16	H35	1.074655
C17	H36	1.078327
C18	C21	1.384563
C19	C22	1.384266
C20	H37	1.078289
C21	C23	1.384922
C21	H38	1.080375
C22	C23	1.385165
C22	H39	1.080436

Total SCF energy

	Value	Units
Total Energy	-2276.64067136	Eh
Nuclear Repulsion	2394.23744036	Eh
Electronic Energy	-4670.87811172	Eh
One Electron Energy	-7886.67011819	Eh
Two Electron Energy	3215.79200647	Eh
Potential Energy	-4547.50936675	Eh
Kinetic Energy	2270.86869539	Eh
Virial Ratio	2.00254175
Dispersion correction	-0.022052501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.70394	40.20882	1.50488
y	-9.45884	8.00237	-1.45648
z	14.68404	-13.23337	1.45067
μ [Debye]			6.47557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64067136	Eh
Final Single Point Energy	-2276.66272386
Nuclear Repulsion	2394.23744036	Eh
Dispersion correction	-0.022052501	Eh

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