propisochlor_CONF93_gas

Title:	propisochlor_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366220
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_CONF93_gas
Cl	1.861046	1.657219	2.093164
O	-2.416432	-0.477753	-1.036518
O	-1.259744	2.244933	0.761765
N	-0.443816	0.224532	0.132852
C	0.672540	-0.575040	-0.254861
C	1.254478	-1.444230	0.671409
C	1.150283	-0.486061	-1.569324
C	-1.755482	-0.408435	0.181144
C	0.748854	-1.609050	2.080196
C	2.345022	-2.208742	0.263714
C	-3.094674	0.685491	-1.501939
C	2.244120	-1.260188	-1.932112
C	-0.316537	1.538343	0.483578
C	2.841661	-2.116872	-1.021362
C	0.503722	0.417583	-2.577919
C	0.097660	-2.971831	2.314387
C	-3.585721	0.345565	-2.897124
C	-4.245441	1.092887	-0.593634
C	1.095075	2.104964	0.543611
H	-2.339791	0.094526	0.954119
H	-1.601060	-1.442282	0.487862
H	1.589993	-1.490430	2.767022
H	0.048192	-0.816083	2.338224
H	2.815612	-2.876940	0.975227
H	-2.393049	1.525783	-1.572918
H	2.628405	-1.194517	-2.942313
H	3.695700	-2.711552	-1.317682
H	1.028950	0.369718	-3.530512
H	-0.531384	0.128658	-2.750665
H	0.496438	1.464582	-2.268042
H	-0.257326	-3.058251	3.341397
H	0.798434	-3.787867	2.137034
H	-0.754661	-3.130998	1.653536
H	-4.299075	-0.479457	-2.870235
H	-4.082746	1.206578	-3.343536
H	-2.763388	0.058048	-3.552989
H	-4.945799	0.267128	-0.456612
H	-4.790332	1.924315	-1.041839
H	-3.903635	1.434288	0.382268
H	1.023919	3.188880	0.513572
H	1.747341	1.757121	-0.253489

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	1.785582
O2	C8	1.387213
O2	C11	1.424698
O3	C13	1.210907
N4	C8	1.457205
N4	C13	1.365763
N4	C5	1.426845
C5	C7	1.401417
C5	C6	1.397183
C6	C10	1.392832
C6	C9	1.505823
C7	C15	1.500626
C7	C12	1.388296
C8	H20	1.091731
C8	H21	1.089386
C9	H23	1.089175
C9	C16	1.528421
C9	H22	1.092390
C10	H24	1.083602
C10	C14	1.380765
C11	H25	1.096999
C11	C17	1.517636
C11	C18	1.521596
C12	H26	1.082817
C12	C14	1.385795
C13	C19	1.522272
C14	H27	1.082050
C15	H28	1.088848
C15	H30	1.091917
C15	H29	1.088468
C16	H32	1.090162
C16	H33	1.090188
C16	H31	1.090061
C17	H35	1.089799
C17	H36	1.090439
C17	H34	1.090990
C18	H37	1.091400
C18	H38	1.090443
C18	H39	1.088931
C19	H41	1.087113
C19	H40	1.086664

Total SCF energy

	Value	Units
Total Energy	-1250.34870452	Eh
Nuclear Repulsion	1707.72015181	Eh
Electronic Energy	-2958.06885632	Eh
One Electron Energy	-5102.77171113	Eh
Two Electron Energy	2144.70285480	Eh
Potential Energy	-2496.43477393	Eh
Kinetic Energy	1246.08606942	Eh
Virial Ratio	2.00342082
Dispersion correction	-0.024020105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.18138	17.61222	0.43084
y	-9.27864	8.72400	-0.55464
z	-11.94129	11.31246	-0.62883
μ [Debye]			2.39614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34870452	Eh
Final Single Point Energy	-1250.37272462
Nuclear Repulsion	1707.72015181	Eh
Dispersion correction	-0.024020105	Eh

Report data

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