pretilachlor_CONF1511_gas

Title:	pretilachlor_CONF1511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366640
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_CONF1511_gas
Cl	-2.369991	-1.349489	2.501483
O	2.295294	-0.344675	-1.678521
O	0.018247	-3.282630	1.092226
N	0.306603	-1.157335	0.383774
C	-0.246015	0.123407	0.093681
C	-0.761712	0.380315	-1.181945
C	-0.244667	1.105417	1.095865
C	1.755679	-1.359436	0.403869
C	-0.760579	-0.638856	-2.292222
C	0.373705	0.832810	2.444973
C	2.553423	-0.288492	-0.304715
C	-1.304842	1.637797	-1.430284
C	-0.795523	2.347046	0.801550
C	-0.456360	-2.209100	0.792046
C	-1.326546	2.610915	-0.449988
C	-2.158664	-1.017077	-2.777944
C	-0.198156	1.644431	3.598935
C	3.109482	0.462802	-2.496388
C	-1.958730	-1.989891	0.883760
C	2.473783	1.787038	-2.892011
C	2.265677	2.773789	-1.753205
H	2.107008	-1.417172	1.439120
H	1.977488	-2.324638	-0.052824
H	-0.219305	-1.533565	-1.992653
H	-0.195817	-0.226332	-3.131395
H	0.270903	-0.224346	2.687370
H	1.452276	1.017139	2.379996
H	2.346744	0.703231	0.116052
H	3.612883	-0.500200	-0.096462
H	-1.707089	1.857762	-2.412033
H	-0.816267	3.120869	1.556925
H	-1.750197	3.584093	-0.661449
H	-2.758319	-1.470966	-1.988788
H	-2.096037	-1.737349	-3.593554
H	-2.711618	-0.153075	-3.146521
H	0.234884	1.307642	4.540203
H	-1.278786	1.520032	3.665971
H	0.016473	2.709547	3.512463
H	4.082372	0.647101	-2.018136
H	3.311836	-0.115175	-3.402749
H	-2.449281	-2.954314	0.779924
H	-2.356679	-1.292137	0.153625
H	3.121233	2.237256	-3.650808
H	1.518913	1.590518	-3.387057
H	3.197217	2.968575	-1.217827
H	1.527952	2.418050	-1.035272
H	1.902006	3.729105	-2.132004

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	1.787814
O2	C18	1.408484
O2	C11	1.398975
O3	C14	1.211539
N4	C8	1.463240
N4	C14	1.361987
N4	C5	1.424725
C5	C7	1.403110
C5	C6	1.399702
C6	C12	1.392093
C6	C9	1.507125
C7	C13	1.389858
C7	C10	1.508904
C8	H23	1.090588
C8	H22	1.094765
C8	C11	1.511757
C9	H25	1.092403
C9	H24	1.087761
C9	C16	1.527619
C10	H27	1.096136
C10	H26	1.089451
C10	C17	1.522295
C11	H29	1.100293
C11	H28	1.096939
C12	C15	1.381452
C12	H30	1.083521
C13	H31	1.081584
C13	C15	1.384904
C14	C19	1.521046
C15	H32	1.082253
C16	H35	1.090003
C16	H33	1.090123
C16	H34	1.089924
C17	H38	1.089961
C17	H37	1.089830
C17	H36	1.089466
C18	H39	1.099639
C18	H40	1.093844
C18	C20	1.521260
C19	H42	1.085505
C19	H41	1.086984
C20	C21	1.521139
C20	H43	1.094377
C20	H44	1.093374
C21	H45	1.091942
C21	H47	1.090126
C21	H46	1.089136

Total SCF energy

	Value	Units
Total Energy	-1328.96715468	Eh
Nuclear Repulsion	2037.73073830	Eh
Electronic Energy	-3366.69789298	Eh
One Electron Energy	-5866.61169077	Eh
Two Electron Energy	2499.91379779	Eh
Potential Energy	-2653.26669777	Eh
Kinetic Energy	1324.29954309	Eh
Virial Ratio	2.00352459
Dispersion correction	-0.030757008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97316	-14.47020	0.50296
y	16.84754	-15.36142	1.48612
z	-16.07657	15.16272	-0.91384
μ [Debye]			4.61505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96715468	Eh
Final Single Point Energy	-1328.99791169
Nuclear Repulsion	2037.7307383	Eh
Dispersion correction	-0.030757008	Eh

Report data

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