pretilachlor_CONF30_gas

Title:	pretilachlor_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF30_gas
Cl	-2.134225	-1.670068	2.446172
O	2.037038	-0.195173	-2.090035
O	0.403640	-3.205757	0.626840
N	0.297788	-0.970133	0.317503
C	-0.468802	0.216487	0.131741
C	-1.117467	0.449302	-1.089581
C	-0.523837	1.153457	1.171331
C	1.750634	-0.881984	0.246204
C	-1.090729	-0.524546	-2.241357
C	0.170091	0.957921	2.493825
C	2.339861	-1.171405	-1.127039
C	-1.813055	1.643565	-1.246852
C	-1.237502	2.329273	0.970108
C	-0.254389	-2.189441	0.563147
C	-1.874951	2.579025	-0.230267
C	-2.477606	-0.912814	-2.749950
C	1.323725	1.937512	2.705267
C	3.073445	0.695629	-2.419345
C	-1.756276	-2.236642	0.794343
C	3.344189	1.781665	-1.386755
C	2.159150	2.704664	-1.145683
H	2.041837	0.115086	0.574909
H	2.174312	-1.593774	0.956334
H	-0.544328	-1.427466	-1.975428
H	-0.518293	-0.078550	-3.056973
H	-0.564077	1.094394	3.291490
H	0.527228	-0.065303	2.600189
H	3.426274	-1.290174	-1.010211
H	1.957462	-2.132141	-1.482372
H	-2.308483	1.849009	-2.187637
H	-1.296578	3.055509	1.772191
H	-2.422685	3.501193	-0.373996
H	-2.395132	-1.640859	-3.556952
H	-3.029231	-0.058305	-3.141328
H	-3.091007	-1.359135	-1.966063
H	2.089224	1.834673	1.935171
H	1.800280	1.771440	3.671505
H	0.982207	2.972554	2.679441
H	4.002768	0.142719	-2.619017
H	2.776200	1.164050	-3.361749
H	-2.079965	-3.270968	0.716864
H	-2.325903	-1.621340	0.103346
H	3.677190	1.331849	-0.445585
H	4.198083	2.363774	-1.746284
H	1.282500	2.163547	-0.792492
H	1.872345	3.218856	-2.064585
H	2.396978	3.467519	-0.404290

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	1.786726
O2	C11	1.404312
O2	C18	1.405743
O3	C14	1.212418
N4	C8	1.457263
N4	C14	1.360865
N4	C5	1.424863
C5	C7	1.400603
C5	C6	1.402354
C6	C12	1.390986
C6	C9	1.508537
C7	C10	1.506241
C7	C13	1.390091
C8	H22	1.089493
C8	H23	1.091070
C8	C11	1.522087
C9	H25	1.091707
C9	H24	1.088364
C9	C16	1.527366
C10	H26	1.092656
C10	H27	1.088966
C10	C17	1.528129
C11	H28	1.099112
C11	H29	1.093391
C12	C15	1.382882
C12	H30	1.082928
C13	H31	1.083626
C13	C15	1.381889
C14	C19	1.520311
C15	H32	1.082157
C16	H34	1.089795
C16	H35	1.090845
C16	H33	1.090002
C17	H37	1.090092
C17	H38	1.090236
C17	H36	1.090694
C18	H40	1.093571
C18	H39	1.099645
C18	C20	1.522832
C19	H41	1.086558
C19	H42	1.086530
C20	H43	1.095000
C20	C21	1.521302
C20	H44	1.094188
C21	H46	1.091344
C21	H45	1.089067
C21	H47	1.090034

Total SCF energy

	Value	Units
Total Energy	-1328.96888063	Eh
Nuclear Repulsion	2039.26488976	Eh
Electronic Energy	-3368.23377039	Eh
One Electron Energy	-5869.76416425	Eh
Two Electron Energy	2501.53039386	Eh
Potential Energy	-2653.27179525	Eh
Kinetic Energy	1324.30291462	Eh
Virial Ratio	2.00352334
Dispersion correction	-0.030961774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56225	-16.23813	0.32412
y	17.40919	-16.13925	1.26994
z	-14.52622	13.90868	-0.61754
μ [Debye]			3.68267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96888063	Eh
Final Single Point Energy	-1328.9998424
Nuclear Repulsion	2039.26488976	Eh
Dispersion correction	-0.030961774	Eh

Report data

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