prochloraz_CONF411_gas

Title:	prochloraz_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210796
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_CONF411_gas
Cl	1.349225	-1.609724	2.049786
Cl	1.105925	0.967862	-2.635807
Cl	5.876560	-0.140945	-0.432288
O	0.036904	-0.327848	-0.250457
O	-2.223434	0.528084	2.286433
N	-2.604959	-0.856786	0.518610
N	-2.508513	1.468980	0.236056
N	-3.316437	2.867152	-1.266811
C	-2.718631	-1.993231	1.431953
C	-2.099370	-1.143301	-0.813072
C	-4.080324	-2.072004	2.109178
C	-0.614850	-1.454464	-0.819603
C	-2.409036	0.358671	1.110751
C	-5.231293	-2.214196	1.124801
C	1.380073	-0.321050	-0.303432
C	-1.754785	2.612902	0.324212
C	-3.443652	1.692450	-0.736406
C	2.148249	-0.874646	0.716848
C	2.043147	0.276101	-1.372692
C	-2.258953	3.449082	-0.621004
C	3.531863	-0.822319	0.690688
C	3.425059	0.341867	-1.422611
C	4.155763	-0.214399	-0.385836
H	-2.567615	-2.897986	0.839253
H	-1.921171	-1.965473	2.177133
H	-2.282638	-0.308861	-1.485889
H	-2.646079	-1.996029	-1.218993
H	-4.227731	-1.196614	2.743305
H	-4.061010	-2.932022	2.783572
H	-0.388857	-2.357105	-0.241856
H	-0.285036	-1.621425	-1.850726
H	-5.121533	-3.107489	0.506353
H	-6.185638	-2.293407	1.644573
H	-5.296371	-1.354477	0.457351
H	-0.944501	2.709061	1.024880
H	-4.206701	0.967420	-0.976836
H	-1.919522	4.440237	-0.874968
H	4.109622	-1.250509	1.496891
H	3.919356	0.817197	-2.257371

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	1.719158
Cl2	C19	1.718248
Cl3	C23	1.722990
O4	C12	1.420554
O4	C15	1.344230
O5	C13	1.202238
N6	C9	1.462404
N6	C10	1.452958
N6	C13	1.366145
N7	C13	1.416959
N7	C16	1.372747
N7	C17	1.367518
N8	C20	1.368934
N8	C17	1.295159
C9	C11	1.522842
C9	H24	1.092099
C9	H25	1.091790
C10	C12	1.516794
C10	H27	1.091241
C10	H26	1.087456
C11	C14	1.521166
C11	H29	1.093074
C11	H28	1.090942
C12	H31	1.095385
C12	H30	1.095274
C14	H32	1.092015
C14	H34	1.090340
C14	H33	1.089592
C15	C19	1.392686
C15	C18	1.391953
C16	C20	1.358976
C16	H35	1.075520
C17	H36	1.079685
C18	C21	1.384850
C19	C22	1.384376
C20	H37	1.078007
C21	C23	1.384818
C21	H38	1.080331
C22	C23	1.385014
C22	H39	1.080321

Total SCF energy

	Value	Units
Total Energy	-2276.63815742	Eh
Nuclear Repulsion	2452.18564929	Eh
Electronic Energy	-4728.82380671	Eh
One Electron Energy	-8003.18152736	Eh
Two Electron Energy	3274.35772065	Eh
Potential Energy	-4547.51770039	Eh
Kinetic Energy	2270.87954297	Eh
Virial Ratio	2.00253585
Dispersion correction	-0.023516213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55886	44.03989	0.48103
y	-11.83581	9.96536	-1.87045
z	5.67514	-6.10133	-0.42619
μ [Debye]			5.02712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63815742	Eh
Final Single Point Energy	-2276.66167363
Nuclear Repulsion	2452.18564929	Eh
Dispersion correction	-0.023516213	Eh

Report data

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