pretilachlor_CONF377_gas

Title:	pretilachlor_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366561
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_CONF377_gas
Cl	-2.304840	-1.812124	2.544997
O	2.731967	-0.097464	-1.213999
O	0.770844	-2.229681	1.654874
N	0.257884	-0.314545	0.570317
C	-0.762296	0.586755	0.133707
C	-1.100524	0.645605	-1.224775
C	-1.403797	1.398715	1.076643
C	1.586023	0.223613	0.865057
C	-0.408992	-0.181959	-2.274856
C	-1.024578	1.437304	2.534085
C	2.751026	-0.431311	0.146048
C	-2.124339	1.502185	-1.613148
C	-2.422547	2.241230	0.641651
C	-0.049031	-1.535318	1.095455
C	-2.789454	2.289755	-0.689559
C	-1.018907	-1.565994	-2.486044
C	-0.256954	2.708525	2.894027
C	3.735150	-0.733223	-1.961156
C	-1.489672	-2.013071	0.968991
C	3.604921	-0.340852	-3.419613
C	3.758999	1.153066	-3.666829
H	1.568605	1.284099	0.614764
H	1.777466	0.145796	1.939283
H	0.647576	-0.282952	-2.037968
H	-0.459762	0.366150	-3.218789
H	-1.936012	1.384632	3.133283
H	-0.440107	0.564660	2.821594
H	3.672113	-0.060215	0.621495
H	2.733652	-1.516093	0.293744
H	-2.398868	1.551804	-2.660021
H	-2.936555	2.862531	1.365681
H	-3.588545	2.945686	-1.009019
H	-0.847459	-2.222333	-1.633467
H	-0.567173	-2.051026	-3.351771
H	-2.094514	-1.513413	-2.659489
H	-0.846671	3.602366	2.689206
H	0.668796	2.792325	2.324431
H	0.000797	2.716987	3.953209
H	4.732053	-0.450410	-1.587696
H	3.658834	-1.825881	-1.859556
H	-1.479920	-3.076505	0.738904
H	-2.082437	-1.486085	0.228102
H	4.366119	-0.891087	-3.978870
H	2.639309	-0.686107	-3.799621
H	2.978971	1.723181	-3.165322
H	3.704580	1.380411	-4.731454
H	4.721529	1.516956	-3.303225

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	1.785686
O2	C11	1.400552
O2	C18	1.403143
O3	C14	1.211315
N4	C14	1.363911
N4	C8	1.463024
N4	C5	1.429593
C5	C6	1.401191
C5	C7	1.399975
C6	C12	1.390237
C6	C9	1.505240
C7	C13	1.391726
C7	C10	1.506464
C8	H22	1.089762
C8	H23	1.093923
C8	C11	1.517607
C9	H25	1.092708
C9	C16	1.527138
C9	H24	1.087498
C10	C17	1.528008
C10	H26	1.092028
C10	H27	1.088933
C11	H29	1.094928
C11	H28	1.100983
C12	H30	1.083407
C12	C15	1.384074
C13	H31	1.083715
C13	C15	1.381700
C14	C19	1.523052
C15	H32	1.082057
C16	H33	1.089524
C16	H34	1.090322
C16	H35	1.090770
C17	H37	1.090172
C17	H38	1.090126
C17	H36	1.090261
C18	H39	1.101486
C18	H40	1.100022
C18	C20	1.515919
C19	H41	1.088084
C19	H42	1.085358
C20	H44	1.093624
C20	H43	1.093137
C20	C21	1.522053
C21	H46	1.089988
C21	H47	1.091370
C21	H45	1.088570

Total SCF energy

	Value	Units
Total Energy	-1328.97274366	Eh
Nuclear Repulsion	1977.40998070	Eh
Electronic Energy	-3306.38272436	Eh
One Electron Energy	-5746.04223486	Eh
Two Electron Energy	2439.65951050	Eh
Potential Energy	-2653.27333836	Eh
Kinetic Energy	1324.30059470	Eh
Virial Ratio	2.00352801
Dispersion correction	-0.027408798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96981	-19.81523	0.15457
y	11.24612	-10.40979	0.83633
z	-20.77201	19.77429	-0.99772
μ [Debye]			3.33236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97274366	Eh
Final Single Point Energy	-1329.00015246
Nuclear Repulsion	1977.4099807	Eh
Dispersion correction	-0.027408798	Eh

Report data

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