pretilachlor_CONF1422_gas

Title:	pretilachlor_CONF1422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366648
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_CONF1422_gas
Cl	-2.711138	-2.289439	1.243111
O	3.309875	-0.398706	-1.492651
O	0.725701	-2.629391	1.319539
N	0.060751	-0.818194	0.138355
C	-0.764704	0.335353	0.003055
C	-1.748434	0.342564	-0.998162
C	-0.539417	1.458555	0.810228
C	1.131744	-0.988053	-0.833842
C	-1.978062	-0.855177	-1.886151
C	0.503610	1.505277	1.901059
C	2.391691	-0.228881	-0.450128
C	-2.495029	1.500188	-1.178439
C	-1.312287	2.595075	0.591466
C	-0.062897	-1.727515	1.145497
C	-2.278135	2.620417	-0.395210
C	-3.434180	-1.094642	-2.265644
C	-0.066893	1.818944	3.283243
C	4.588703	0.122795	-1.236974
C	-1.278192	-1.590278	2.049434
C	4.654770	1.644804	-1.220929
C	4.121769	2.283871	-2.494615
H	1.355115	-2.048731	-0.938684
H	0.779346	-0.625935	-1.801043
H	-1.596128	-1.750948	-1.398818
H	-1.384698	-0.737059	-2.799395
H	1.061293	0.571213	1.952300
H	1.241030	2.271380	1.643728
H	2.147138	0.830914	-0.293335
H	2.787688	-0.619332	0.498762
H	-3.258077	1.532555	-1.944368
H	-1.144260	3.476967	1.197604
H	-2.863862	3.515616	-0.557527
H	-3.840328	-0.305654	-2.898222
H	-4.061006	-1.171046	-1.377677
H	-3.526517	-2.026944	-2.821918
H	0.728956	1.846697	4.027217
H	-0.788590	1.066859	3.602858
H	-0.572733	2.783318	3.309298
H	4.984343	-0.273276	-0.290080
H	5.230049	-0.257836	-2.035934
H	-1.523649	-0.564123	2.307585
H	-1.096177	-2.164067	2.954038
H	4.121859	2.043508	-0.352694
H	5.702401	1.922582	-1.074093
H	4.655668	1.918217	-3.373225
H	4.234680	3.367390	-2.468678
H	3.064803	2.065122	-2.641913

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	1.786706
O2	C18	1.404541
O2	C11	1.399556
O3	C14	1.210602
N4	C14	1.362530
N4	C8	1.456381
N4	C5	1.424904
C5	C6	1.403642
C5	C7	1.401380
C6	C12	1.389243
C6	C9	1.508588
C7	C13	1.391712
C7	C10	1.509967
C8	C11	1.520212
C8	H23	1.091234
C8	H22	1.089002
C9	H24	1.088932
C9	C16	1.523692
C9	H25	1.095467
C10	H26	1.089087
C10	H27	1.094039
C10	C17	1.527839
C11	H29	1.099844
C11	H28	1.098888
C12	C15	1.383981
C12	H30	1.081636
C13	H31	1.083222
C13	C15	1.380954
C14	C19	1.520815
C15	H32	1.082037
C16	H33	1.089777
C16	H35	1.089566
C16	H34	1.089603
C17	H38	1.089298
C17	H37	1.090244
C17	H36	1.089790
C18	H40	1.092951
C18	H39	1.100005
C18	C20	1.523527
C19	H41	1.086225
C19	H42	1.086587
C20	H44	1.093733
C20	C21	1.521438
C20	H43	1.093979
C21	H46	1.089695
C21	H47	1.089369
C21	H45	1.091195

Total SCF energy

	Value	Units
Total Energy	-1328.97044059	Eh
Nuclear Repulsion	1956.90310093	Eh
Electronic Energy	-3285.87354152	Eh
One Electron Energy	-5704.64014139	Eh
Two Electron Energy	2418.76659987	Eh
Potential Energy	-2653.26772854	Eh
Kinetic Energy	1324.29728795	Eh
Virial Ratio	2.00352878
Dispersion correction	-0.026320473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89207	-18.84308	0.04899
y	19.19703	-17.54000	1.65703
z	-8.58803	8.63898	0.05095
μ [Debye]			4.21567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97044059	Eh
Final Single Point Energy	-1328.99676106
Nuclear Repulsion	1956.90310093	Eh
Dispersion correction	-0.026320473	Eh

Report data

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