prochloraz_CONF333_gas

Title:	prochloraz_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210808
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_CONF333_gas
Cl	2.430196	-2.812297	1.335415
Cl	0.772715	1.583719	-1.245454
Cl	5.985087	0.313326	-1.196273
O	0.477597	-0.838691	0.402102
O	-3.054394	-0.447559	-1.874154
N	-2.313612	-0.414384	0.268653
N	-3.353266	1.465935	-0.682816
N	-3.311861	3.652778	-0.387907
C	-2.546581	0.008513	1.644784
C	-1.697332	-1.718336	0.083709
C	-3.808601	-0.596373	2.247064
C	-0.307968	-1.613171	-0.501872
C	-2.906277	0.125879	-0.822781
C	-3.984406	-0.185260	3.701153
C	1.737085	-0.586839	0.008620
C	-4.502301	1.961297	-1.254238
C	-2.668439	2.545913	-0.193675
C	2.785042	-1.424933	0.382468
C	2.044610	0.530248	-0.764671
C	-4.463996	3.301691	-1.037709
C	4.095205	-1.157545	0.024311
C	3.345933	0.820453	-1.138435
C	4.360298	-0.033527	-0.739857
H	-1.668310	-0.278043	2.225295
H	-2.602967	1.091627	1.712604
H	-2.304675	-2.351212	-0.564245
H	-1.643757	-2.211064	1.055017
H	-3.774231	-1.686946	2.170392
H	-4.672745	-0.272923	1.660771
H	0.116575	-2.616200	-0.617405
H	-0.339925	-1.142182	-1.488202
H	-3.147506	-0.521915	4.314993
H	-4.051581	0.898967	3.801683
H	-4.893526	-0.609987	4.124623
H	-5.217644	1.324206	-1.743758
H	-1.690841	2.453665	0.254158
H	-5.201043	4.037378	-1.316313
H	4.891522	-1.819320	0.332576
H	3.560022	1.696415	-1.733490

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	1.720117
Cl2	C19	1.720079
Cl3	C23	1.722951
O4	C12	1.426219
O4	C15	1.343342
O5	C13	1.206712
N6	C9	1.458373
N6	C10	1.454062
N6	C13	1.354387
N7	C13	1.419556
N7	C16	1.375568
N7	C17	1.369160
N8	C20	1.368547
N8	C17	1.294939
C9	C11	1.523589
C9	H24	1.091085
C9	H25	1.086699
C10	C12	1.511389
C10	H26	1.090524
C10	H27	1.090454
C11	C14	1.521281
C11	H28	1.093805
C11	H29	1.093208
C12	H30	1.095286
C12	H31	1.093480
C14	H32	1.091118
C14	H33	1.090948
C14	H34	1.089137
C15	C19	1.392995
C15	C18	1.392974
C16	C20	1.358311
C16	H35	1.075746
C17	H36	1.079241
C18	C21	1.384305
C19	C22	1.384688
C20	H37	1.078005
C21	C23	1.384790
C21	H38	1.080321
C22	C23	1.384588
C22	H39	1.080386

Total SCF energy

	Value	Units
Total Energy	-2276.64121007	Eh
Nuclear Repulsion	2392.73782289	Eh
Electronic Energy	-4669.37903296	Eh
One Electron Energy	-7884.11285607	Eh
Two Electron Energy	3214.73382311	Eh
Potential Energy	-4547.52132108	Eh
Kinetic Energy	2270.88011101	Eh
Virial Ratio	2.00253695
Dispersion correction	-0.021910455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.73183	43.85287	0.12104
y	-1.66132	0.32503	-1.33628
z	15.94219	-15.03579	0.90639
μ [Debye]			4.11571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64121007	Eh
Final Single Point Energy	-2276.66312052
Nuclear Repulsion	2392.73782289	Eh
Dispersion correction	-0.021910455	Eh

Report data

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