prochloraz_CONF248_gas

Title:	prochloraz_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210816
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_CONF248_gas
Cl	2.443045	-3.473733	-0.210613
Cl	0.888946	1.543826	0.919177
Cl	5.857427	0.602715	-0.856114
O	0.525664	-1.330756	0.599413
O	-3.102527	-0.416203	-1.836786
N	-2.322939	-0.408675	0.292509
N	-3.366571	1.491400	-0.632272
N	-3.323318	3.678538	-0.344959
C	-2.464541	0.031508	1.676851
C	-1.765762	-1.735688	0.083642
C	-3.588198	-0.678232	2.425944
C	-0.354781	-1.715332	-0.459790
C	-2.929872	0.148468	-0.783887
C	-4.965207	-0.454821	1.819357
C	1.751798	-0.910266	0.248464
C	-4.556984	1.974740	-1.121702
C	-2.658802	2.576746	-0.195423
C	2.756654	-1.781585	-0.170477
C	2.074969	0.443114	0.336537
C	-4.514319	3.316738	-0.912284
C	4.019255	-1.328515	-0.514017
C	3.331956	0.921298	0.008891
C	4.291870	0.025655	-0.429192
H	-1.508317	-0.132627	2.174628
H	-2.644850	1.102411	1.710555
H	-2.392175	-2.301608	-0.605311
H	-1.774607	-2.273882	1.032157
H	-3.572001	-0.307420	3.454002
H	-3.382567	-1.750018	2.496066
H	-0.097980	-2.713613	-0.822548
H	-0.274654	-1.020516	-1.300800
H	-5.199485	0.607546	1.736578
H	-5.047736	-0.892327	0.823611
H	-5.738631	-0.915542	2.433255
H	-5.300736	1.329805	-1.555403
H	-1.651373	2.491681	0.179839
H	-5.274937	4.045670	-1.140630
H	4.777285	-2.026854	-0.837754
H	3.552099	1.975951	0.088288

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	1.721431
Cl2	C19	1.719793
Cl3	C23	1.722274
O4	C12	1.430033
O4	C15	1.342900
O5	C13	1.207170
N6	C9	1.459526
N6	C10	1.454316
N6	C13	1.355509
N7	C13	1.420267
N7	C16	1.374861
N7	C17	1.367388
N8	C20	1.367933
N8	C17	1.295333
C9	C11	1.525607
C9	H24	1.090452
C9	H25	1.086499
C10	C12	1.512151
C10	H27	1.090602
C10	H26	1.089640
C11	C14	1.521188
C11	H29	1.093584
C11	H28	1.093008
C12	H31	1.093841
C12	H30	1.092751
C14	H32	1.091037
C14	H33	1.090749
C14	H34	1.089642
C15	C18	1.394433
C15	C19	1.394214
C16	C20	1.358909
C16	H35	1.075735
C17	H36	1.078411
C18	C21	1.384721
C19	C22	1.384207
C20	H37	1.077972
C21	C23	1.383940
C21	H38	1.080321
C22	C23	1.384026
C22	H39	1.080305

Total SCF energy

	Value	Units
Total Energy	-2276.63941460	Eh
Nuclear Repulsion	2398.84546439	Eh
Electronic Energy	-4675.48487899	Eh
One Electron Energy	-7896.12433433	Eh
Two Electron Energy	3220.63945534	Eh
Potential Energy	-4547.51717585	Eh
Kinetic Energy	2270.87776125	Eh
Virial Ratio	2.00253719
Dispersion correction	-0.023024441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.97664	46.12213	0.14549
y	-0.79543	-0.46822	-1.26364
z	9.44705	-8.59118	0.85587
μ [Debye]			3.89689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6394146	Eh
Final Single Point Energy	-2276.66243904
Nuclear Repulsion	2398.84546439	Eh
Dispersion correction	-0.023024441	Eh

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