prochloraz_CONF157_gas

Title:	prochloraz_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210841
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_CONF157_gas
Cl	0.736279	-2.805300	-2.024347
Cl	2.194907	-0.006077	2.333973
Cl	2.764768	2.131936	-2.539758
O	1.096861	-2.367712	0.818854
O	-1.979600	-0.089702	2.639083
N	-1.539151	-0.715483	0.498251
N	-1.810639	1.548278	1.078036
N	-1.190308	3.481086	0.212080
C	-1.971967	-0.506417	-0.888491
C	-1.359003	-2.088489	0.961155
C	-3.468389	-0.269472	-1.052750
C	-0.042462	-2.331340	1.676270
C	-1.790815	0.192346	1.481458
C	-4.335672	-1.375725	-0.471177
C	1.437491	-1.296844	0.088385
C	-2.596990	2.513901	1.666984
C	-0.970908	2.206029	0.218716
C	1.349160	-1.365486	-1.303729
C	1.981199	-0.131672	0.632215
C	-2.212138	3.685890	1.101151
C	1.755740	-0.326358	-2.122564
C	2.390751	0.924777	-0.165108
C	2.267306	0.821020	-1.540199
H	-1.415331	0.305753	-1.351820
H	-1.684496	-1.402111	-1.437253
H	-1.429672	-2.749441	0.099043
H	-2.160893	-2.373584	1.647436
H	-3.660939	-0.172802	-2.124450
H	-3.745930	0.692317	-0.615241
H	0.094928	-1.620074	2.490523
H	-0.074204	-3.326597	2.119270
H	-4.233240	-1.448697	0.612194
H	-5.389119	-1.191201	-0.679016
H	-4.085351	-2.349426	-0.896101
H	-3.335989	2.272773	2.410316
H	-0.195274	1.699660	-0.332760
H	-2.609373	4.670757	1.285750
H	1.673430	-0.414431	-3.196364
H	2.799070	1.817119	0.287538

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	1.722782
Cl2	C19	1.719717
Cl3	C23	1.721943
O4	C12	1.426374
O4	C15	1.340288
O5	C13	1.206353
N6	C9	1.467682
N6	C10	1.460096
N6	C13	1.361684
N7	C13	1.414812
N7	C16	1.377547
N7	C17	1.369750
N8	C20	1.369864
N8	C17	1.293812
C9	C11	1.523943
C9	H25	1.089058
C9	H24	1.088181
C10	C12	1.517777
C10	H27	1.093292
C10	H26	1.088618
C11	C14	1.521250
C11	H28	1.093143
C11	H29	1.092466
C12	H31	1.089859
C12	H30	1.089855
C14	H34	1.091474
C14	H32	1.090647
C14	H33	1.089494
C15	C18	1.396601
C15	C19	1.396064
C16	C20	1.357143
C16	H35	1.075549
C17	H36	1.078028
C18	C21	1.384047
C19	C22	1.385475
C20	H37	1.077885
C21	C23	1.384675
C21	H38	1.080545
C22	C23	1.384514
C22	H39	1.080688

Total SCF energy

	Value	Units
Total Energy	-2276.63492782	Eh
Nuclear Repulsion	2565.09257907	Eh
Electronic Energy	-4841.72750689	Eh
One Electron Energy	-8228.61597237	Eh
Two Electron Energy	3386.88846548	Eh
Potential Energy	-4547.50856083	Eh
Kinetic Energy	2270.87363301	Eh
Virial Ratio	2.00253704
Dispersion correction	-0.027889392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.42165	34.63617	-0.78548
y	-4.32215	3.25240	-1.06974
z	3.20660	-3.76843	-0.56183
μ [Debye]			3.66318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63492782	Eh
Final Single Point Energy	-2276.66281721
Nuclear Repulsion	2565.09257907	Eh
Dispersion correction	-0.027889392	Eh

Report data

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