prochloraz_CONF683_gas

Title:	prochloraz_CONF683_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210770
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_CONF683_gas
Cl	0.303855	-0.579864	-2.353876
Cl	2.699451	-0.939373	2.425077
Cl	5.653273	-0.908532	-2.056042
O	0.429321	-0.756019	0.570872
O	-4.641892	0.584386	-0.194373
N	-2.512957	0.129238	0.455756
N	-3.372876	2.323282	0.522008
N	-2.529962	4.364095	0.504879
C	-2.681016	-1.262776	0.038628
C	-1.485080	0.395876	1.448741
C	-3.436346	-2.127147	1.041597
C	-0.071828	0.532653	0.916260
C	-3.575876	0.946790	0.234283
C	-3.533711	-3.566660	0.556536
C	1.633147	-0.763661	-0.030579
C	-4.354311	3.158963	1.002572
C	-2.302003	3.121290	0.223572
C	1.741436	-0.700189	-1.417611
C	2.807977	-0.858304	0.711005
C	-3.804227	4.400857	1.002121
C	2.970409	-0.748888	-2.053244
C	4.049631	-0.908392	0.100505
C	4.115672	-0.849093	-1.281382
H	-3.201506	-1.270918	-0.918517
H	-1.690554	-1.676706	-0.140039
H	-1.495486	-0.405112	2.194282
H	-1.724590	1.308315	1.991992
H	-4.435826	-1.718804	1.196989
H	-2.930379	-2.107119	2.011441
H	-0.041911	1.193574	0.045676
H	0.553704	0.976103	1.697892
H	-4.064744	-4.190022	1.274947
H	-4.070554	-3.629223	-0.391043
H	-2.546079	-4.005760	0.406623
H	-5.323238	2.793852	1.293530
H	-1.407387	2.738177	-0.239967
H	-4.256444	5.323031	1.329279
H	3.030040	-0.705169	-3.130997
H	4.947812	-0.987547	0.695505

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	1.719799
Cl2	C19	1.719416
Cl3	C23	1.722744
O4	C12	1.425173
O4	C15	1.345734
O5	C13	1.204771
N6	C9	1.462854
N6	C10	1.453838
N6	C13	1.359131
N7	C13	1.420818
N7	C16	1.375689
N7	C17	1.368448
N8	C20	1.368339
N8	C17	1.294474
C9	C11	1.524338
C9	H24	1.089542
C9	H25	1.088244
C10	C12	1.516419
C10	H26	1.094313
C10	H27	1.088592
C11	C14	1.522157
C11	H29	1.094075
C11	H28	1.090803
C12	H31	1.094937
C12	H30	1.093448
C14	H34	1.091192
C14	H33	1.090881
C14	H32	1.089353
C15	C18	1.392700
C15	C19	1.392526
C16	C20	1.358268
C16	H35	1.075538
C17	H36	1.077953
C18	C21	1.384477
C19	C22	1.384530
C20	H37	1.077932
C21	C23	1.384716
C21	H38	1.080286
C22	C23	1.384734
C22	H39	1.080287

Total SCF energy

	Value	Units
Total Energy	-2276.63987172	Eh
Nuclear Repulsion	2365.93955698	Eh
Electronic Energy	-4642.57942869	Eh
One Electron Energy	-7830.08374378	Eh
Two Electron Energy	3187.50431509	Eh
Potential Energy	-4547.50900701	Eh
Kinetic Energy	2270.86913529	Eh
Virial Ratio	2.00254120
Dispersion correction	-0.021362872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.54092	39.34802	0.80711
y	-2.95493	2.02415	-0.93078
z	11.54357	-10.92262	0.62095
μ [Debye]			3.50672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63987172	Eh
Final Single Point Energy	-2276.66123459
Nuclear Repulsion	2365.93955698	Eh
Dispersion correction	-0.021362872	Eh

Report data

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