prochloraz_CONF422_gas

Title:	prochloraz_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210792
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_CONF422_gas
Cl	1.653936	-3.596454	0.223047
Cl	1.269305	1.669408	-0.699798
Cl	5.844757	-0.910052	-1.787388
O	0.319943	-1.002390	0.131289
O	-1.803782	1.535880	2.562360
N	-2.311112	-0.190313	1.182664
N	-3.621514	1.762072	1.222722
N	-5.682828	2.301539	0.650286
C	-2.806124	-0.631069	-0.125408
C	-1.326148	-1.018157	1.860522
C	-2.484051	0.285871	-1.298698
C	0.117913	-0.724492	1.517038
C	-2.503715	1.041959	1.711302
C	-2.927533	-0.347957	-2.609364
C	1.596745	-0.964803	-0.285952
C	-3.634321	3.125942	1.040558
C	-4.896455	1.328656	0.983662
C	2.365491	-2.126417	-0.315967
C	2.190011	0.217294	-0.722567
C	-4.904799	3.427887	0.668495
C	3.669624	-2.125900	-0.779968
C	3.493285	0.246103	-1.189644
C	4.221913	-0.931045	-1.209928
H	-2.338103	-1.596868	-0.311603
H	-3.879572	-0.828456	-0.091631
H	-1.549570	-2.061642	1.633414
H	-1.438273	-0.897958	2.938520
H	-1.411144	0.477693	-1.317612
H	-2.978529	1.251513	-1.185216
H	0.365334	0.314944	1.741280
H	0.757695	-1.369680	2.129207
H	-2.706544	0.305972	-3.451841
H	-2.419845	-1.296943	-2.789065
H	-4.002045	-0.537995	-2.618865
H	-2.755099	3.728424	1.184980
H	-5.194546	0.300507	1.112185
H	-5.308221	4.395063	0.416152
H	4.243212	-3.041127	-0.799389
H	3.930735	1.174159	-1.528023

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	1.719842
Cl2	C19	1.719550
Cl3	C23	1.722650
O4	C12	1.427706
O4	C15	1.343773
O5	C13	1.207545
N6	C9	1.466409
N6	C10	1.454294
N6	C13	1.354640
N7	C13	1.416597
N7	C16	1.376041
N7	C17	1.367653
N8	C20	1.369058
N8	C17	1.294613
C9	C11	1.523522
C9	H25	1.091968
C9	H24	1.089257
C10	C12	1.513120
C10	H26	1.091035
C10	H27	1.090458
C11	C14	1.521926
C11	H29	1.090803
C11	H28	1.090084
C12	H31	1.095600
C12	H30	1.091755
C14	H34	1.091229
C14	H33	1.091153
C14	H32	1.089140
C15	C18	1.393276
C15	C19	1.392821
C16	C20	1.357835
C16	H35	1.075581
C17	H36	1.078178
C18	C21	1.384218
C19	C22	1.384743
C20	H37	1.077894
C21	C23	1.384763
C21	H38	1.080287
C22	C23	1.384553
C22	H39	1.080348

Total SCF energy

	Value	Units
Total Energy	-2276.64016905	Eh
Nuclear Repulsion	2396.97742422	Eh
Electronic Energy	-4673.61759327	Eh
One Electron Energy	-7892.52224070	Eh
Two Electron Energy	3218.90464744	Eh
Potential Energy	-4547.51607869	Eh
Kinetic Energy	2270.87590964	Eh
Virial Ratio	2.00253834
Dispersion correction	-0.022729831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.99143	37.95802	0.96659
y	4.94982	-6.01189	-1.06206
z	0.52754	-0.87374	-0.34619
μ [Debye]			3.75475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64016905	Eh
Final Single Point Energy	-2276.66289888
Nuclear Repulsion	2396.97742422	Eh
Dispersion correction	-0.022729831	Eh

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