prochloraz_CONF19_gas

Title:	prochloraz_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210831
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_CONF19_gas
Cl	2.213670	-1.189399	2.154837
Cl	0.486889	-1.770102	-2.909199
Cl	3.050353	2.700414	-1.422154
O	0.823781	-2.565321	-0.145538
O	-1.796358	-0.703973	2.421641
N	-1.677728	-0.746271	0.148681
N	-1.523294	1.270565	1.340296
N	-1.632893	3.339993	2.096913
C	-2.336940	-0.173575	-1.026015
C	-1.599185	-2.201567	0.177460
C	-3.807001	-0.563548	-1.153572
C	-0.292036	-2.748743	0.723708
C	-1.692252	-0.130702	1.364887
C	-4.665761	-0.116397	0.020074
C	1.306391	-1.338318	-0.385345
C	-0.748411	2.039477	0.495743
C	-2.013791	2.119089	2.294998
C	1.979339	-0.570494	0.567181
C	1.239720	-0.823940	-1.682068
C	-0.835629	3.303099	0.983321
C	2.515735	0.669330	0.258663
C	1.779903	0.404997	-2.018617
C	2.405287	1.150460	-1.033195
H	-2.263979	0.910743	-0.993440
H	-1.786962	-0.495805	-1.910697
H	-1.728910	-2.556409	-0.845048
H	-2.411293	-2.631390	0.773258
H	-3.904581	-1.643037	-1.297342
H	-4.177223	-0.109128	-2.076310
H	-0.089926	-2.364267	1.721991
H	-0.390611	-3.830821	0.808466
H	-4.397240	-0.626955	0.945482
H	-4.578304	0.957473	0.193972
H	-5.717609	-0.331167	-0.166188
H	-0.195454	1.621321	-0.326641
H	-2.647549	1.769446	3.094388
H	-0.356668	4.189943	0.600253
H	3.016326	1.245873	1.022926
H	1.710554	0.771611	-3.032658

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	1.720060
Cl2	C19	1.722738
Cl3	C23	1.723298
O4	C12	1.426282
O4	C15	1.340133
O5	C13	1.206734
N6	C9	1.463712
N6	C10	1.457698
N6	C13	1.363192
N7	C13	1.411631
N7	C16	1.380195
N7	C17	1.368224
N8	C20	1.370065
N8	C17	1.294190
C9	C11	1.526247
C9	H25	1.090399
C9	H24	1.087258
C10	C12	1.518693
C10	H27	1.095099
C10	H26	1.090075
C11	C14	1.521466
C11	H28	1.093384
C11	H29	1.093164
C12	H31	1.089860
C12	H30	1.088687
C14	H33	1.091369
C14	H32	1.090483
C14	H34	1.089589
C15	C19	1.396610
C15	C18	1.396323
C16	C20	1.357232
C16	H35	1.075607
C17	H36	1.078389
C18	C21	1.385665
C19	C22	1.383961
C20	H37	1.078256
C21	C23	1.382961
C21	H38	1.080320
C22	C23	1.384874
C22	H39	1.080506

Total SCF energy

	Value	Units
Total Energy	-2276.63701383	Eh
Nuclear Repulsion	2571.24073682	Eh
Electronic Energy	-4847.87775065	Eh
One Electron Energy	-8240.85148037	Eh
Two Electron Energy	3392.97372973	Eh
Potential Energy	-4547.50958734	Eh
Kinetic Energy	2270.87257351	Eh
Virial Ratio	2.00253843
Dispersion correction	-0.027951078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.09931	35.56298	-0.53633
y	-2.65950	1.73705	-0.92245
z	1.49064	-2.82030	-1.32967
μ [Debye]			4.33343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63701383	Eh
Final Single Point Energy	-2276.6649649
Nuclear Repulsion	2571.24073682	Eh
Dispersion correction	-0.027951078	Eh

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