prochloraz_CONF254_gas

Title:	prochloraz_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210815
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_CONF254_gas
Cl	1.087285	1.781726	0.245849
Cl	1.887383	-3.386446	-0.927784
Cl	6.053586	-0.008149	-0.718077
O	0.316308	-1.022481	-0.203254
O	-2.834683	1.383294	-1.497892
N	-2.377401	-0.194753	0.062442
N	-2.972243	1.994650	0.685101
N	-3.915207	3.740172	1.649210
C	-2.689257	-0.789555	1.356713
C	-1.919146	-1.101222	-0.977294
C	-3.969054	-1.620026	1.343673
C	-0.482856	-0.841358	-1.371009
C	-2.730435	1.047835	-0.342534
C	-5.211063	-0.813647	0.996155
C	1.628843	-0.779562	-0.351925
C	-2.224483	2.272948	1.809608
C	-3.963987	2.931651	0.637934
C	2.155658	0.495320	-0.158085
C	2.513963	-1.803718	-0.681104
C	-2.827849	3.348798	2.380635
C	3.513453	0.745327	-0.263885
C	3.876040	-1.582199	-0.791091
C	4.361233	-0.301950	-0.583204
H	-1.837481	-1.402706	1.655818
H	-2.787157	-0.011594	2.109193
H	-2.546704	-1.029744	-1.866731
H	-2.007933	-2.121560	-0.603368
H	-4.078351	-2.059170	2.338799
H	-3.868254	-2.464897	0.656594
H	-0.186325	-1.549091	-2.152547
H	-0.365311	0.170780	-1.767461
H	-5.176286	-0.430082	-0.024255
H	-6.107901	-1.427401	1.074799
H	-5.335364	0.037271	1.667800
H	-1.332821	1.726727	2.064472
H	-4.689316	2.950984	-0.160141
H	-2.531865	3.870441	3.276675
H	3.899120	1.741638	-0.103007
H	4.543283	-2.394675	-1.039873

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	1.720298
Cl2	C19	1.720024
Cl3	C23	1.722953
O4	C12	1.426576
O4	C15	1.343079
O5	C13	1.207581
N6	C9	1.458143
N6	C10	1.453525
N6	C13	1.353759
N7	C13	1.418084
N7	C16	1.378808
N7	C17	1.365193
N8	C20	1.367664
N8	C17	1.295672
C9	C11	1.525691
C9	H24	1.091302
C9	H25	1.086754
C10	C12	1.511777
C10	H26	1.090888
C10	H27	1.090318
C11	C14	1.521053
C11	H29	1.093639
C11	H28	1.093192
C12	H30	1.095271
C12	H31	1.093350
C14	H34	1.091155
C14	H32	1.090673
C14	H33	1.089586
C15	C19	1.393087
C15	C18	1.392994
C16	C20	1.359256
C16	H35	1.076278
C17	H36	1.078610
C18	C21	1.384668
C19	C22	1.384349
C20	H37	1.078242
C21	C23	1.384733
C21	H38	1.080396
C22	C23	1.384798
C22	H39	1.080381

Total SCF energy

	Value	Units
Total Energy	-2276.64145215	Eh
Nuclear Repulsion	2408.06860902	Eh
Electronic Energy	-4684.71006117	Eh
One Electron Energy	-7914.68745131	Eh
Two Electron Energy	3229.97739015	Eh
Potential Energy	-4547.52068911	Eh
Kinetic Energy	2270.87923696	Eh
Virial Ratio	2.00253744
Dispersion correction	-0.023099120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.06187	45.59469	0.53283
y	-2.98324	1.15998	-1.82327
z	8.55355	-8.39318	0.16036
μ [Debye]			4.84539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64145215	Eh
Final Single Point Energy	-2276.66455127
Nuclear Repulsion	2408.06860902	Eh
Dispersion correction	-0.023099120	Eh

Report data

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