prochloraz_CONF118_gas

Title:	prochloraz_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210846
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_CONF118_gas
Cl	2.256707	-0.808110	2.083611
Cl	0.415250	-2.189481	-2.780144
Cl	2.751026	2.578969	-2.032744
O	0.955291	-2.595182	0.042607
O	-1.833222	-0.843146	2.712698
N	-1.530044	-0.725414	0.459742
N	-1.587825	1.213549	1.787734
N	-0.823530	3.271827	1.560498
C	-2.117869	-0.084495	-0.717643
C	-1.457996	-2.183216	0.417069
C	-3.634878	-0.215498	-0.781288
C	-0.147576	-2.749188	0.934303
C	-1.673500	-0.194739	1.709038
C	-4.195079	0.415212	-2.047382
C	1.328006	-1.380181	-0.382828
C	-2.207211	1.972310	2.756233
C	-0.749261	2.061306	1.111069
C	1.969465	-0.442549	0.428004
C	1.166490	-1.048656	-1.729318
C	-1.737662	3.233272	2.580706
C	2.409283	0.773813	-0.067884
C	1.600804	0.157419	-2.251016
C	2.214427	1.066871	-1.406891
H	-1.845155	0.967491	-0.758071
H	-1.663535	-0.543032	-1.596921
H	-1.599330	-2.494168	-0.617779
H	-2.265950	-2.633407	1.000823
H	-4.075282	0.264430	0.097079
H	-3.921473	-1.269675	-0.734365
H	0.084561	-2.354067	1.922907
H	-0.257839	-3.828628	1.034676
H	-3.802487	-0.069601	-2.942449
H	-5.280716	0.334292	-2.080102
H	-3.943705	1.475034	-2.108569
H	-2.906090	1.546959	3.454315
H	-0.089150	1.718356	0.329928
H	-2.003155	4.120133	3.132844
H	2.895128	1.481870	0.588248
H	1.460655	0.380337	-3.298861

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	1.719645
Cl2	C19	1.723392
Cl3	C23	1.722228
O4	C12	1.426589
O4	C15	1.340201
O5	C13	1.205519
N6	C9	1.463745
N6	C10	1.460205
N6	C13	1.364894
N7	C13	1.413085
N7	C16	1.377442
N7	C17	1.371042
N8	C20	1.370382
N8	C17	1.293392
C9	C11	1.523985
C9	H25	1.090782
C9	H24	1.087512
C10	C12	1.518241
C10	H27	1.093723
C10	H26	1.089760
C11	C14	1.521386
C11	H28	1.093533
C11	H29	1.093448
C12	H31	1.089690
C12	H30	1.089654
C14	H32	1.091017
C14	H34	1.090942
C14	H33	1.089140
C15	C19	1.396077
C15	C18	1.395733
C16	C20	1.356949
C16	H35	1.075488
C17	H36	1.078676
C18	C21	1.385237
C19	C22	1.383985
C20	H37	1.077899
C21	C23	1.384482
C21	H38	1.080694
C22	C23	1.384263
C22	H39	1.080423

Total SCF energy

	Value	Units
Total Energy	-2276.63673491	Eh
Nuclear Repulsion	2550.47113482	Eh
Electronic Energy	-4827.10786973	Eh
One Electron Energy	-8199.39238661	Eh
Two Electron Energy	3372.28451687	Eh
Potential Energy	-4547.50980215	Eh
Kinetic Energy	2270.87306724	Eh
Virial Ratio	2.00253808
Dispersion correction	-0.026693998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.91681	33.95436	-0.96245
y	-0.27212	-0.47608	-0.74820
z	1.17048	-1.98297	-0.81249
μ [Debye]			3.72376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63673491	Eh
Final Single Point Energy	-2276.66342891
Nuclear Repulsion	2550.47113482	Eh
Dispersion correction	-0.026693998	Eh

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