propisochlor_CONF82_gas

Title:	propisochlor_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366225
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_CONF82_gas
Cl	1.420902	3.080380	1.950373
O	-2.250873	-0.569220	-0.944885
O	-0.781552	2.353925	0.230524
N	-0.071420	0.332933	-0.513251
C	0.957699	-0.653346	-0.531222
C	0.961224	-1.701284	0.390355
C	1.961297	-0.534970	-1.504441
C	-1.188561	0.175728	-1.434289
C	-0.110934	-1.889831	1.429104
C	2.002608	-2.625967	0.330468
C	-3.152314	0.060827	-0.039348
C	2.973239	-1.482977	-1.537797
C	0.042730	1.474522	0.236258
C	2.997538	-2.522965	-0.621380
C	1.958274	0.602346	-2.484798
C	-0.987190	-3.103636	1.128824
C	-3.899113	1.226949	-0.670204
C	-4.113464	-1.022035	0.415602
C	1.303308	1.539631	1.096501
H	-0.816004	-0.378932	-2.296083
H	-1.490042	1.170542	-1.768975
H	0.362155	-2.017342	2.406717
H	-0.739030	-1.002932	1.504141
H	2.027563	-3.438515	1.046909
H	-2.604280	0.431905	0.836122
H	3.755245	-1.400759	-2.282240
H	3.798109	-3.250290	-0.649720
H	2.865551	0.594987	-3.086652
H	1.114456	0.548770	-3.175010
H	1.900635	1.575412	-1.994376
H	-1.745402	-3.232562	1.901840
H	-0.400055	-4.021397	1.087057
H	-1.493514	-2.982940	0.172871
H	-4.638998	1.609678	0.033414
H	-3.242527	2.060182	-0.914815
H	-4.425867	0.910389	-1.572179
H	-4.692198	-1.409352	-0.424316
H	-4.812668	-0.620599	1.148902
H	-3.586758	-1.856202	0.877852
H	2.200624	1.410543	0.491581
H	1.299473	0.735638	1.833213

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	1.765456
O2	C8	1.386712
O2	C11	1.424624
O3	C13	1.205331
N4	C13	1.370408
N4	C5	1.425537
N4	C8	1.456375
C5	C6	1.395525
C5	C7	1.402989
C6	C9	1.504683
C6	C10	1.393953
C7	C12	1.387032
C7	C15	1.501531
C8	H20	1.090475
C8	H21	1.092044
C9	H22	1.093526
C9	C16	1.526865
C9	H23	1.089369
C10	H24	1.083580
C10	C14	1.380764
C11	C17	1.521686
C11	H25	1.097492
C11	C18	1.517689
C12	C14	1.386357
C12	H26	1.082815
C13	C19	1.527519
C14	H27	1.081998
C15	H28	1.088776
C15	H30	1.091189
C15	H29	1.091463
C16	H32	1.090301
C16	H31	1.090441
C16	H33	1.088475
C17	H34	1.090408
C17	H35	1.088677
C17	H36	1.091439
C18	H39	1.089463
C18	H37	1.091059
C18	H38	1.089847
C19	H41	1.090488
C19	H40	1.089848

Total SCF energy

	Value	Units
Total Energy	-1250.34861672	Eh
Nuclear Repulsion	1690.43547976	Eh
Electronic Energy	-2940.78409648	Eh
One Electron Energy	-5068.07937742	Eh
Two Electron Energy	2127.29528095	Eh
Potential Energy	-2496.44146743	Eh
Kinetic Energy	1246.09285071	Eh
Virial Ratio	2.00341529
Dispersion correction	-0.023780896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76579	17.31768	0.55189
y	-17.91587	16.60092	-1.31495
z	-7.16135	6.67580	-0.48555
μ [Debye]			3.82912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34861672	Eh
Final Single Point Energy	-1250.37239761
Nuclear Repulsion	1690.43547976	Eh
Dispersion correction	-0.023780896	Eh

Report data

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