prochloraz_CONF20_gas

Title:	prochloraz_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210829
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_CONF20_gas
Cl	2.271259	-1.254981	2.103132
Cl	0.407028	-1.691651	-2.927637
Cl	3.032226	2.724679	-1.389113
O	0.804859	-2.560639	-0.196015
O	-1.702989	-0.692275	2.425519
N	-1.706843	-0.787475	0.150332
N	-1.495124	1.256360	1.284969
N	-1.553940	3.341647	2.002798
C	-2.444061	-0.249421	-0.994184
C	-1.610391	-2.240693	0.205029
C	-3.914784	-0.656953	-1.019989
C	-0.277056	-2.762986	0.710598
C	-1.658819	-0.143779	1.351507
C	-4.703041	-0.185889	0.193288
C	1.290405	-1.330642	-0.414400
C	-0.775400	2.005473	0.376247
C	-1.922401	2.126170	2.251117
C	1.991899	-0.591679	0.540469
C	1.196622	-0.782775	-1.695847
C	-0.829644	3.279236	0.841303
C	2.525775	0.654132	0.251378
C	1.739501	0.449724	-2.014709
C	2.389735	1.167923	-1.024981
H	-2.381376	0.836251	-0.990610
H	-1.944868	-0.586800	-1.903189
H	-1.774429	-2.616097	-0.805248
H	-2.393920	-2.669107	0.839341
H	-4.009088	-1.740984	-1.128393
H	-4.346660	-0.231646	-1.929778
H	-0.050853	-2.372168	1.700858
H	-0.354327	-3.846361	0.801209
H	-4.373097	-0.670993	1.112582
H	-4.613110	0.892742	0.334579
H	-5.762764	-0.412065	0.078626
H	-0.276397	1.569212	-0.470964
H	-2.503140	1.794875	3.097208
H	-0.374676	4.156364	0.409651
H	3.047391	1.208350	1.018104
H	1.650075	0.841643	-3.017687

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	1.720444
Cl2	C19	1.722446
Cl3	C23	1.723043
O4	C12	1.425984
O4	C15	1.340276
O5	C13	1.206773
N6	C9	1.463868
N6	C10	1.457442
N6	C13	1.363625
N7	C13	1.411245
N7	C16	1.380199
N7	C17	1.368421
N8	C20	1.370245
N8	C17	1.294145
C9	C11	1.526360
C9	H25	1.090554
C9	H24	1.087486
C10	C12	1.518609
C10	H27	1.095357
C10	H26	1.090182
C11	C14	1.521608
C11	H28	1.093512
C11	H29	1.093215
C12	H31	1.089900
C12	H30	1.088357
C14	H33	1.091556
C14	H32	1.090546
C14	H34	1.089640
C15	C19	1.396803
C15	C18	1.396401
C16	C20	1.357089
C16	H35	1.075683
C17	H36	1.078371
C18	C21	1.385872
C19	C22	1.383996
C20	H37	1.078273
C21	C23	1.382599
C21	H38	1.080328
C22	C23	1.384982
C22	H39	1.080538

Total SCF energy

	Value	Units
Total Energy	-2276.63702421	Eh
Nuclear Repulsion	2573.57863745	Eh
Electronic Energy	-4850.21566166	Eh
One Electron Energy	-8245.58648956	Eh
Two Electron Energy	3395.37082789	Eh
Potential Energy	-4547.50720193	Eh
Kinetic Energy	2270.87017772	Eh
Virial Ratio	2.00253949
Dispersion correction	-0.027985299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.47744	35.86082	-0.61662
y	-3.29268	2.32424	-0.96844
z	2.24658	-3.51499	-1.26841
μ [Debye]			4.34860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63702421	Eh
Final Single Point Energy	-2276.66500951
Nuclear Repulsion	2573.57863745	Eh
Dispersion correction	-0.027985299	Eh

Report data

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