prochloraz_CONF642_gas

Title:	prochloraz_CONF642_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434964
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF642_gas
Cl	2.471000	-1.968094	2.058800
Cl	-0.117896	0.481831	-1.940992
Cl	5.243291	0.216326	-1.983835
O	0.123268	-0.994480	0.572519
O	-3.395175	0.799985	-1.060010
N	-2.762122	-0.325122	0.810571
N	-2.562737	2.010060	0.673102
N	-1.807960	4.080401	0.788121
C	-3.396565	-1.550599	0.334051
C	-1.788880	-0.436392	1.887949
C	-2.570354	-2.387741	-0.632657
C	-0.359490	-0.070472	1.539663
C	-2.937031	0.785988	0.053935
C	-3.363400	-3.592939	-1.117770
C	1.304125	-0.692171	0.004861
C	-2.831183	2.457272	1.948976
C	-1.963158	3.049039	0.019024
C	2.508713	-1.089663	0.579385
C	1.357337	0.001619	-1.201953
C	-2.357604	3.730549	1.989934
C	3.725882	-0.820103	-0.022685
C	2.560789	0.284030	-1.825471
C	3.736904	-0.127976	-1.222082
H	-3.652825	-2.144207	1.216285
H	-4.341619	-1.277340	-0.135876
H	-1.804675	-1.475988	2.216556
H	-2.073908	0.153514	2.760518
H	-1.650026	-2.719374	-0.149773
H	-2.273132	-1.768688	-1.479791
H	-0.283163	0.954498	1.167371
H	0.236431	-0.131210	2.456439
H	-4.264801	-3.288545	-1.651868
H	-2.770751	-4.203216	-1.798183
H	-3.671504	-4.234611	-0.289768
H	-3.374358	1.873282	2.670969
H	-1.653229	2.969478	-1.010442
H	-2.394311	4.420273	2.817974
H	4.647208	-1.143829	0.439276
H	2.577087	0.819234	-2.763791

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	1.720968
Cl2	C19	1.718457
Cl3	C23	1.722792
O4	C15	1.344637
O4	C12	1.422046
O5	C13	1.204560
N6	C13	1.355602
N6	C9	1.459926
N6	C10	1.456133
N7	C16	1.378375
N7	C17	1.366305
N7	C13	1.421906
N8	C17	1.295880
N8	C20	1.367062
C9	C11	1.522483
C9	H24	1.093790
C9	H25	1.090243
C10	H26	1.090409
C10	C12	1.516033
C10	H27	1.091149
C11	H29	1.090506
C11	C14	1.522090
C11	H28	1.090945
C12	H31	1.095121
C12	H30	1.093156
C14	H33	1.089327
C14	H32	1.091073
C14	H34	1.091906
C15	C18	1.392519
C15	C19	1.393046
C16	C20	1.359113
C16	H35	1.075805
C17	H36	1.078047
C18	C21	1.384432
C19	C22	1.384495
C20	H37	1.078293
C21	H38	1.080300
C21	C23	1.384816
C22	C23	1.384584
C22	H39	1.080349

Total SCF energy

	Value	Units
Total Energy	-2276.63818132	Eh
Nuclear Repulsion	2460.50975426	Eh
Electronic Energy	-4737.14793558	Eh
One Electron Energy	-8019.65647344	Eh
Two Electron Energy	3282.50853786	Eh
Potential Energy	-4547.50930102	Eh
Kinetic Energy	2270.87111971	Eh
Virial Ratio	2.00253958
Dispersion correction	-0.023894591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.77404	35.96108	0.18704
y	-9.23422	7.86988	-1.36434
z	8.79770	-7.56322	1.23449
μ [Debye]			4.70085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63818132	Eh
Final Single Point Energy	-2276.66207591
Nuclear Repulsion	2460.50975426	Eh
Dispersion correction	-0.023894591	Eh

Report data

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