propisochlor_CONF69_gas

Title:	propisochlor_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF69_gas
Cl	0.785584	0.907138	2.665560
O	-2.287370	-0.184427	-1.113658
O	-0.826078	2.574796	0.199927
N	-0.073926	0.596038	-0.604699
C	0.961640	-0.383117	-0.672591
C	0.855440	-1.583616	0.035311
C	2.053713	-0.115151	-1.508894
C	-1.170004	0.493474	-1.564212
C	-0.346537	-1.902205	0.885580
C	1.892207	-2.505434	-0.098326
C	-3.334338	0.565200	-0.500094
C	3.065393	-1.059409	-1.609618
C	0.003720	1.692710	0.202116
C	2.984812	-2.249107	-0.905094
C	2.138825	1.171238	-2.279597
C	-0.048904	-2.732213	2.127610
C	-4.640520	0.120498	-1.136172
C	-3.347281	0.352124	1.004942
C	1.188195	1.770850	1.154359
H	-0.779202	-0.072878	-2.411098
H	-1.419285	1.503853	-1.903447
H	-0.829733	-0.978407	1.191915
H	-1.084530	-2.417303	0.264548
H	1.844225	-3.443201	0.438465
H	-3.184005	1.632264	-0.700243
H	3.917888	-0.863188	-2.247887
H	3.776089	-2.982337	-0.990415
H	2.214002	2.045327	-1.628970
H	3.016259	1.177328	-2.924139
H	1.266247	1.328666	-2.914965
H	0.277790	-3.745471	1.893707
H	-0.947712	-2.823008	2.737156
H	0.721324	-2.262255	2.738961
H	-5.482472	0.658102	-0.699168
H	-4.643346	0.308868	-2.209896
H	-4.807080	-0.946368	-0.979458
H	-2.433666	0.709207	1.478118
H	-3.473792	-0.704175	1.248423
H	-4.177009	0.900057	1.453204
H	1.350752	2.815311	1.407392
H	2.105865	1.335830	0.766836

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	C19	1.786567
O2	C8	1.382409
O2	C11	1.426374
O3	C13	1.211051
N4	C8	1.460333
N4	C13	1.363697
N4	C5	1.426797
C5	C7	1.401368
C5	C6	1.397713
C6	C10	1.393734
C6	C9	1.506388
C7	C15	1.502007
C7	C12	1.387539
C8	H21	1.094572
C8	H20	1.091190
C9	C16	1.523200
C9	H23	1.093453
C9	H22	1.086610
C10	H24	1.081598
C10	C14	1.382159
C11	C18	1.520099
C11	H25	1.096032
C11	C17	1.519364
C12	H26	1.082884
C12	C14	1.385001
C13	C19	1.521793
C14	H27	1.082139
C15	H28	1.092245
C15	H30	1.090811
C15	H29	1.088743
C16	H33	1.089891
C16	H31	1.090014
C16	H32	1.089792
C17	H35	1.090126
C17	H36	1.091102
C17	H34	1.090355
C18	H37	1.089080
C18	H39	1.090696
C18	H38	1.091355
C19	H40	1.086899
C19	H41	1.086984

Total SCF energy

	Value	Units
Total Energy	-1250.34654343	Eh
Nuclear Repulsion	1718.12757657	Eh
Electronic Energy	-2968.47412000	Eh
One Electron Energy	-5123.76488352	Eh
Two Electron Energy	2155.29076352	Eh
Potential Energy	-2496.44049811	Eh
Kinetic Energy	1246.09395468	Eh
Virial Ratio	2.00341274
Dispersion correction	-0.024697473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48536	13.19413	0.70877
y	-7.26985	6.88196	-0.38788
z	-7.94922	7.22885	-0.72037
μ [Debye]			2.75143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34654343	Eh
Final Single Point Energy	-1250.3712409
Nuclear Repulsion	1718.12757657	Eh
Dispersion correction	-0.024697473	Eh

Report data

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