propisochlor_CONF84_gas

Title:	propisochlor_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366224
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_CONF84_gas
Cl	2.181065	1.360682	2.302720
O	-2.232570	0.612591	-1.194975
O	-0.307017	3.123897	0.744508
N	-0.333266	0.924436	0.175442
C	0.375151	-0.236741	-0.243711
C	0.467123	-1.337091	0.616201
C	0.897924	-0.274214	-1.543335
C	-1.784989	0.864694	0.097019
C	-0.119490	-1.304641	2.004992
C	1.091273	-2.487314	0.142069
C	-2.655583	-0.717149	-1.474218
C	1.521769	-1.439433	-1.970965
C	0.284393	2.093393	0.523119
C	1.612355	-2.541275	-1.137846
C	0.811979	0.910240	-2.461463
C	0.712107	-2.020735	3.062292
C	-4.072943	-0.949677	-0.969596
C	-2.551281	-0.913154	-2.973693
C	1.796501	2.034925	0.692508
H	-2.166219	1.829170	0.426129
H	-2.139087	0.097100	0.795671
H	-0.255861	-0.269913	2.316986
H	-1.121693	-1.747439	1.977422
H	1.172964	-3.355884	0.782011
H	-1.981393	-1.432959	-0.984438
H	1.930870	-1.484823	-2.972671
H	2.092092	-3.445816	-1.488130
H	1.064657	0.622861	-3.481286
H	-0.183810	1.347727	-2.470433
H	1.511235	1.701236	-2.178170
H	0.275652	-1.867516	4.048846
H	1.730402	-1.634017	3.082478
H	0.762699	-3.097168	2.899765
H	-4.772426	-0.263756	-1.449313
H	-4.394148	-1.969217	-1.186020
H	-4.151809	-0.808752	0.109835
H	-3.188533	-0.205517	-3.506018
H	-2.866412	-1.920429	-3.246141
H	-1.525551	-0.779189	-3.316021
H	2.181435	3.050564	0.659357
H	2.309563	1.420861	-0.042534

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	1.787533
O2	C8	1.390372
O2	C11	1.423069
O3	C13	1.208601
N4	C8	1.455067
N4	C13	1.367056
N4	C5	1.423333
C5	C7	1.401327
C5	C6	1.399528
C6	C10	1.391897
C6	C9	1.507948
C7	C15	1.501092
C7	C12	1.389167
C8	H20	1.088055
C8	H21	1.096677
C9	H22	1.089311
C9	H23	1.096011
C9	C16	1.523886
C10	C14	1.382975
C10	H24	1.081949
C11	H25	1.098545
C11	C18	1.515824
C11	C17	1.522374
C12	C14	1.384323
C12	H26	1.082977
C13	C19	1.522689
C14	H27	1.082146
C15	H28	1.089253
C15	H30	1.093110
C15	H29	1.087691
C16	H31	1.089614
C16	H33	1.089809
C16	H32	1.089442
C17	H36	1.091444
C17	H35	1.090630
C17	H34	1.090822
C18	H39	1.089613
C18	H38	1.090018
C18	H37	1.090968
C19	H41	1.086551
C19	H40	1.086644

Total SCF energy

	Value	Units
Total Energy	-1250.34582066	Eh
Nuclear Repulsion	1724.88479580	Eh
Electronic Energy	-2975.23061645	Eh
One Electron Energy	-5136.92117993	Eh
Two Electron Energy	2161.69056348	Eh
Potential Energy	-2496.44320690	Eh
Kinetic Energy	1246.09738624	Eh
Virial Ratio	2.00340939
Dispersion correction	-0.024875670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75383	15.80377	0.04995
y	-15.55880	14.02348	-1.53532
z	-11.74147	11.08921	-0.65226
μ [Debye]			4.24194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34582066	Eh
Final Single Point Energy	-1250.37069633
Nuclear Repulsion	1724.8847958	Eh
Dispersion correction	-0.024875670	Eh

Report data

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