prochloraz_CONF116_gas

Title:	prochloraz_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210847
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_CONF116_gas
Cl	0.462616	-2.608484	-2.174083
Cl	2.510599	-0.265281	2.214577
Cl	2.572054	2.313312	-2.475617
O	1.122913	-2.428140	0.643740
O	-1.620256	-0.140571	2.835590
N	-1.516774	-0.775106	0.650208
N	-1.635832	1.489803	1.257606
N	-1.093065	3.381685	0.259191
C	-2.274494	-0.606649	-0.591378
C	-1.296715	-2.153676	1.076579
C	-3.766376	-0.871011	-0.429471
C	0.092402	-2.414694	1.630265
C	-1.603305	0.136465	1.662493
C	-4.504215	-0.718463	-1.751154
C	1.429625	-1.309315	-0.027788
C	-2.243185	2.498992	1.971652
C	-0.941857	2.097225	0.243362
C	1.189680	-1.250076	-1.401965
C	2.078507	-0.216427	0.549822
C	-1.911607	3.645692	1.326188
C	1.538927	-0.150805	-2.166444
C	2.431180	0.899599	-0.191630
C	2.149985	0.926562	-1.546454
H	-2.127725	0.393076	-0.993203
H	-1.848172	-1.288531	-1.327406
H	-1.464728	-2.797875	0.213812
H	-2.018046	-2.449596	1.844210
H	-4.178736	-0.174781	0.306288
H	-3.927973	-1.875875	-0.029503
H	0.325682	-1.725694	2.441134
H	0.108091	-3.421458	2.047123
H	-4.133779	-1.420875	-2.499355
H	-5.570981	-0.901871	-1.629929
H	-4.388966	0.287598	-2.157002
H	-2.838161	2.301896	2.845624
H	-0.321445	1.542284	-0.443144
H	-2.214151	4.651306	1.569360
H	1.337007	-0.138242	-3.227838
H	2.920539	1.734919	0.288177

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	1.723386
Cl2	C19	1.720610
Cl3	C23	1.721790
O4	C12	1.426662
O4	C15	1.340445
O5	C13	1.205484
N6	C9	1.464259
N6	C10	1.459683
N6	C13	1.364980
N7	C13	1.412981
N7	C16	1.377389
N7	C17	1.370859
N8	C20	1.370472
N8	C17	1.293426
C9	C11	1.523750
C9	H25	1.090161
C9	H24	1.087407
C10	C12	1.518007
C10	H27	1.094141
C10	H26	1.089765
C11	C14	1.521356
C11	H28	1.093672
C11	H29	1.093545
C12	H31	1.089766
C12	H30	1.089334
C14	H32	1.091059
C14	H34	1.090942
C14	H33	1.089185
C15	C18	1.396225
C15	C19	1.396096
C16	C20	1.357015
C16	H35	1.075486
C17	H36	1.078963
C18	C21	1.383762
C19	C22	1.385512
C20	H37	1.077926
C21	C23	1.385099
C21	H38	1.080503
C22	C23	1.383960
C22	H39	1.080484

Total SCF energy

	Value	Units
Total Energy	-2276.63695059	Eh
Nuclear Repulsion	2552.88420289	Eh
Electronic Energy	-4829.52115348	Eh
One Electron Energy	-8204.34777224	Eh
Two Electron Energy	3374.82661876	Eh
Potential Energy	-4547.50869681	Eh
Kinetic Energy	2270.87174623	Eh
Virial Ratio	2.00253876
Dispersion correction	-0.026641957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.14214	35.18982	-0.95232
y	-4.13978	3.09385	-1.04594
z	2.53347	-2.91788	-0.38441
μ [Debye]			3.72585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63695059	Eh
Final Single Point Energy	-2276.66359254
Nuclear Repulsion	2552.88420289	Eh
Dispersion correction	-0.026641957	Eh

Report data

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