prochloraz_CONF431_gas

Title:	prochloraz_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210789
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_CONF431_gas
Cl	-0.064705	0.862931	-1.761941
Cl	2.618180	-2.619300	1.297858
Cl	5.254445	0.365056	-2.300724
O	0.248921	-1.208690	0.282846
O	-3.181205	1.276616	-0.743865
N	-2.488512	-0.370474	0.659054
N	-2.452547	1.881592	1.325067
N	-1.728129	3.791670	2.155798
C	-2.865239	-1.390781	-0.317855
C	-1.586301	-0.752885	1.732991
C	-4.330705	-1.788227	-0.211785
C	-0.127822	-0.469624	1.438563
C	-2.743714	0.914750	0.318237
C	-4.692102	-2.856406	-1.233396
C	1.404625	-0.833813	-0.294658
C	-2.897268	1.936824	2.626788
C	-1.772015	3.041750	1.098556
C	1.421839	0.137897	-1.292920
C	2.615888	-1.414419	0.070764
C	-2.436930	3.121410	3.112042
C	2.597664	0.511892	-1.920886
C	3.805543	-1.059086	-0.541894
C	3.782061	-0.091304	-1.532038
H	-2.639263	-1.034155	-1.323206
H	-2.230765	-2.260857	-0.151408
H	-1.725661	-1.819274	1.912269
H	-1.835817	-0.257810	2.670002
H	-4.958654	-0.907713	-0.361536
H	-4.536149	-2.153182	0.798653
H	0.027845	0.602315	1.280988
H	0.478697	-0.769671	2.299878
H	-4.089638	-3.757171	-1.103154
H	-5.738394	-3.147125	-1.147191
H	-4.534011	-2.498809	-2.251708
H	-3.525399	1.176937	3.059191
H	-1.323299	3.259273	0.141853
H	-2.587445	3.533391	4.097060
H	2.587119	1.264258	-2.696115
H	4.733189	-1.526371	-0.244954

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	1.719147
Cl2	C19	1.719739
Cl3	C23	1.722515
O4	C12	1.422616
O4	C15	1.345249
O5	C13	1.204328
N6	C9	1.461951
N6	C10	1.453810
N6	C13	1.353915
N7	C13	1.425927
N7	C16	1.376701
N7	C17	1.363964
N8	C20	1.366034
N8	C17	1.296945
C9	C11	1.522105
C9	H24	1.090403
C9	H25	1.089630
C10	C12	1.514624
C10	H26	1.090297
C10	H27	1.088736
C11	C14	1.521612
C11	H29	1.093794
C11	H28	1.091811
C12	H31	1.095334
C12	H30	1.094585
C14	H32	1.091468
C14	H34	1.090792
C14	H33	1.089346
C15	C18	1.393213
C15	C19	1.392047
C16	C20	1.360377
C16	H35	1.076545
C17	H36	1.078862
C18	C21	1.384478
C19	C22	1.384518
C20	H37	1.078260
C21	C23	1.384863
C21	H38	1.080345
C22	C23	1.384752
C22	H39	1.080304

Total SCF energy

	Value	Units
Total Energy	-2276.63898264	Eh
Nuclear Repulsion	2430.31738522	Eh
Electronic Energy	-4706.95636786	Eh
One Electron Energy	-7959.18984053	Eh
Two Electron Energy	3252.23347268	Eh
Potential Energy	-4547.51948265	Eh
Kinetic Energy	2270.88050002	Eh
Virial Ratio	2.00253579
Dispersion correction	-0.022907910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.78872	40.93508	0.14636
y	-7.87141	6.18709	-1.68432
z	10.38458	-9.70533	0.67925
μ [Debye]			4.63119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63898264	Eh
Final Single Point Energy	-2276.66189055
Nuclear Repulsion	2430.31738522	Eh
Dispersion correction	-0.022907910	Eh

Report data

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