pretilachlor_CONF1661_gas

Title:	pretilachlor_CONF1661_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366626
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_CONF1661_gas
Cl	-1.811197	-3.081588	2.559864
O	3.153757	0.335806	-0.952935
O	0.357396	-2.434449	0.753939
N	-0.275484	-0.374633	0.083970
C	-1.310497	0.601596	-0.005884
C	-2.315582	0.449329	-0.969818
C	-1.302209	1.699504	0.861976
C	0.884094	-0.246571	-0.792651
C	-2.333768	-0.692000	-1.952424
C	-0.206389	1.924740	1.867178
C	2.223002	-0.218125	-0.063554
C	-3.321403	1.406924	-1.037953
C	-2.327513	2.633704	0.761620
C	-0.446105	-1.535314	0.781707
C	-3.332529	2.490816	-0.178306
C	-1.802274	-0.280318	-3.324600
C	0.849980	2.898627	1.345582
C	4.471725	0.306065	-0.474229
C	-1.733735	-1.601263	1.600579
C	5.404454	0.851810	-1.536781
C	5.400146	0.034015	-2.820758
H	0.886895	-1.050105	-1.534640
H	0.768237	0.693833	-1.331832
H	-3.361582	-1.046860	-2.061168
H	-1.759535	-1.543130	-1.585111
H	-0.641762	2.326880	2.784889
H	0.268080	0.982059	2.141726
H	2.140506	0.387372	0.850954
H	2.516435	-1.227412	0.242713
H	-4.109420	1.294121	-1.773303
H	-2.336874	3.482263	1.435495
H	-4.127466	3.222488	-0.237915
H	-1.844731	-1.116221	-4.022812
H	-0.766650	0.053690	-3.267307
H	-2.387837	0.537219	-3.745639
H	0.413091	3.875351	1.136549
H	1.306055	2.541403	0.422122
H	1.646086	3.038235	2.077231
H	4.562963	0.901072	0.447220
H	4.765245	-0.722902	-0.214534
H	-2.606770	-1.570058	0.948306
H	-1.808828	-0.746873	2.273267
H	5.138558	1.890217	-1.751203
H	6.412027	0.875159	-1.113420
H	6.112743	0.433029	-3.542599
H	4.417306	0.032869	-3.289166
H	5.675782	-1.004176	-2.627082

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	1.765670
O2	C18	1.402528
O2	C11	1.401479
O3	C14	1.206163
N4	C14	1.364965
N4	C5	1.425605
N4	C8	1.459276
C5	C7	1.399518
C5	C6	1.400910
C6	C12	1.390434
C6	C9	1.506146
C7	C10	1.503989
C7	C13	1.390701
C8	C11	1.524817
C8	H22	1.093720
C8	H23	1.090183
C9	H24	1.092773
C9	C16	1.528017
C9	H25	1.090452
C10	C17	1.528540
C10	H27	1.090479
C10	H26	1.092456
C11	H28	1.099890
C11	H29	1.094789
C12	C15	1.383452
C12	H30	1.083713
C13	C15	1.383450
C13	H31	1.083627
C14	C19	1.527381
C15	H32	1.082045
C16	H34	1.089661
C16	H33	1.089971
C16	H35	1.090195
C17	H37	1.090134
C17	H38	1.090223
C17	H36	1.090209
C18	H40	1.101076
C18	C20	1.515532
C18	H39	1.100648
C19	H42	1.090014
C19	H41	1.090240
C20	H44	1.093153
C20	H43	1.093145
C20	C21	1.522302
C21	H46	1.088752
C21	H47	1.091479
C21	H45	1.089982

Total SCF energy

	Value	Units
Total Energy	-1328.97269420	Eh
Nuclear Repulsion	1914.05560056	Eh
Electronic Energy	-3243.02829475	Eh
One Electron Energy	-5618.98920312	Eh
Two Electron Energy	2375.96090837	Eh
Potential Energy	-2653.27802560	Eh
Kinetic Energy	1324.30533140	Eh
Virial Ratio	2.00352439
Dispersion correction	-0.025244165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80302	-23.19885	-0.39583
y	19.81271	-18.12629	1.68642
z	-19.69977	19.24363	-0.45615
μ [Debye]			4.55312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9726942	Eh
Final Single Point Energy	-1328.99793836
Nuclear Repulsion	1914.05560056	Eh
Dispersion correction	-0.025244165	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License