pretilachlor_CONF50_gas

Title:	pretilachlor_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366544
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_CONF50_gas
Cl	-0.279503	-2.565881	1.755998
O	1.882546	-0.546690	-1.966539
O	1.971927	-0.374276	1.465897
N	0.373758	0.719229	0.288831
C	-0.996458	1.061489	0.083652
C	-1.828452	0.248431	-0.696542
C	-1.475826	2.243714	0.667342
C	1.360503	1.395425	-0.542409
C	-1.376356	-1.054447	-1.304824
C	-0.638030	3.095308	1.586055
C	1.515151	0.796567	-1.936827
C	-3.152105	0.646512	-0.874011
C	-2.797087	2.609240	0.446950
C	0.802417	-0.143549	1.251784
C	-3.634184	1.815783	-0.318369
C	-1.609416	-1.142624	-2.810700
C	-0.870112	2.751606	3.056623
C	3.229753	-0.812134	-1.643852
C	-0.262821	-0.817130	2.105981
C	3.488836	-2.299812	-1.774281
C	2.650632	-3.150550	-0.829714
H	1.054125	2.437140	-0.669672
H	2.309859	1.403544	-0.008866
H	-1.914043	-1.868393	-0.810805
H	-0.323085	-1.232665	-1.104163
H	0.424712	3.005115	1.363128
H	-0.893355	4.144745	1.422647
H	0.563522	0.874383	-2.468625
H	2.234913	1.424825	-2.485433
H	-3.816744	0.022263	-1.458166
H	-3.174766	3.522569	0.891403
H	-4.664677	2.106544	-0.474985
H	-1.079429	-0.353387	-3.343525
H	-2.663985	-1.066348	-3.075926
H	-1.244751	-2.095988	-3.191447
H	-1.919612	2.863048	3.329442
H	-0.283190	3.401913	3.705211
H	-0.581258	1.724073	3.277659
H	3.893978	-0.256451	-2.323196
H	3.463341	-0.493500	-0.621695
H	-1.271197	-0.440921	1.963116
H	0.019267	-0.699750	3.150987
H	3.324855	-2.609197	-2.810078
H	4.551130	-2.461331	-1.571730
H	2.782512	-2.841162	0.207164
H	2.930478	-4.201712	-0.904694
H	1.588242	-3.076115	-1.057085

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	1.783507
O2	C18	1.410516
O2	C11	1.392911
O3	C14	1.211129
N4	C8	1.456663
N4	C14	1.362135
N4	C5	1.427141
C5	C7	1.402905
C5	C6	1.400707
C6	C9	1.507279
C6	C12	1.393564
C7	C13	1.388493
C7	C10	1.507033
C8	H23	1.089041
C8	C11	1.525434
C8	H22	1.093267
C9	H25	1.086925
C9	H24	1.093467
C9	C16	1.526353
C10	H27	1.092342
C10	C17	1.527928
C10	H26	1.089611
C11	H29	1.101696
C11	H28	1.092915
C12	H30	1.082898
C12	C15	1.381424
C13	H31	1.083674
C13	C15	1.384203
C14	C19	1.522529
C15	H32	1.082121
C16	H33	1.089809
C16	H35	1.089427
C16	H34	1.090082
C17	H36	1.090092
C17	H37	1.089974
C17	H38	1.090008
C18	H40	1.095854
C18	C20	1.515692
C18	H39	1.100676
C19	H42	1.088756
C19	H41	1.085710
C20	H43	1.093382
C20	H44	1.093428
C20	C21	1.522678
C21	H47	1.088995
C21	H45	1.090059
C21	H46	1.090357

Total SCF energy

	Value	Units
Total Energy	-1328.97266476	Eh
Nuclear Repulsion	2018.22678735	Eh
Electronic Energy	-3347.19945211	Eh
One Electron Energy	-5827.86039687	Eh
Two Electron Energy	2480.66094476	Eh
Potential Energy	-2653.26707927	Eh
Kinetic Energy	1324.29441451	Eh
Virial Ratio	2.00353264
Dispersion correction	-0.029467378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77480	-6.57528	-0.80049
y	6.86470	-5.45180	1.41290
z	-11.36829	11.10067	-0.26762
μ [Debye]			4.18332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97266476	Eh
Final Single Point Energy	-1329.00213214
Nuclear Repulsion	2018.22678735	Eh
Dispersion correction	-0.029467378	Eh

Report data

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