pretilachlor_CONF217_gas

Title:	pretilachlor_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366596
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_CONF217_gas
Cl	-1.808299	-1.642542	3.129570
O	2.113101	0.309640	-1.367037
O	-0.321533	-3.502407	0.805714
N	0.039450	-1.351248	0.187231
C	-0.506181	-0.041508	0.018979
C	-1.286793	0.233444	-1.112191
C	-0.307102	0.925129	1.010830
C	1.266823	-1.753644	-0.494373
C	-1.494739	-0.757528	-2.227414
C	0.549886	0.699105	2.229198
C	2.388356	-0.741229	-0.489170
C	-1.895780	1.477704	-1.215759
C	-0.943627	2.155691	0.869624
C	-0.692763	-2.350548	0.767450
C	-1.736218	2.433097	-0.227269
C	-0.686624	-0.397280	-3.474622
C	1.701242	1.695793	2.335507
C	3.169835	1.222512	-1.504153
C	-2.030935	-1.975196	1.388535
C	2.765049	2.317764	-2.468888
C	1.556348	3.114838	-2.000434
H	1.627168	-2.651904	0.003642
H	1.052444	-2.039194	-1.530265
H	-2.556972	-0.782156	-2.484435
H	-1.242260	-1.769867	-1.910127
H	-0.075404	0.780568	3.120882
H	0.939878	-0.317518	2.239602
H	2.578164	-0.379500	0.531088
H	3.299393	-1.275591	-0.801724
H	-2.515213	1.693199	-2.078689
H	-0.823667	2.904746	1.643011
H	-2.230617	3.391895	-0.312715
H	-0.981049	0.577756	-3.864313
H	-0.844164	-1.131937	-4.264531
H	0.378260	-0.349887	-3.253039
H	1.344797	2.721379	2.433310
H	2.344074	1.662349	1.455897
H	2.315876	1.480191	3.209812
H	3.429531	1.664897	-0.529525
H	4.074680	0.711902	-1.868686
H	-2.687222	-2.838019	1.305850
H	-2.510683	-1.106429	0.946652
H	3.625698	2.979719	-2.597173
H	2.569549	1.877238	-3.450462
H	1.326107	3.921553	-2.696816
H	1.734595	3.564455	-1.021670
H	0.672219	2.485696	-1.912396

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	1.786457
O2	C18	1.403147
O2	C11	1.396689
O3	C14	1.210808
N4	C14	1.367988
N4	C5	1.428790
N4	C8	1.460463
C5	C7	1.399210
C5	C6	1.401606
C6	C12	1.389163
C6	C9	1.506316
C7	C13	1.392618
C7	C10	1.506631
C8	H22	1.088457
C8	C11	1.510909
C8	H23	1.095705
C9	C16	1.529168
C9	H25	1.090526
C9	H24	1.093163
C10	H27	1.088910
C10	C17	1.526535
C10	H26	1.092119
C11	H28	1.099000
C11	H29	1.101463
C12	C15	1.383961
C12	H30	1.083874
C13	C15	1.381423
C13	H31	1.083329
C14	C19	1.522281
C15	H32	1.082139
C16	H35	1.088725
C16	H33	1.090523
C16	H34	1.090182
C17	H38	1.090261
C17	H36	1.090158
C17	H37	1.089984
C18	H40	1.101068
C18	H39	1.101384
C18	C20	1.514643
C19	H42	1.086359
C19	H41	1.087204
C20	H44	1.093513
C20	H43	1.093324
C20	C21	1.521754
C21	H47	1.088694
C21	H45	1.090297
C21	H46	1.091745

Total SCF energy

	Value	Units
Total Energy	-1328.96979981	Eh
Nuclear Repulsion	2033.71686043	Eh
Electronic Energy	-3362.68666025	Eh
One Electron Energy	-5858.62472786	Eh
Two Electron Energy	2495.93806761	Eh
Potential Energy	-2653.27313802	Eh
Kinetic Energy	1324.30333821	Eh
Virial Ratio	2.00352371
Dispersion correction	-0.030838000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96832	-17.60388	0.36444
y	19.65084	-18.32141	1.32942
z	-21.36109	20.53231	-0.82878
μ [Debye]			4.08831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96979981	Eh
Final Single Point Energy	-1329.00063781
Nuclear Repulsion	2033.71686043	Eh
Dispersion correction	-0.030838000	Eh

Report data

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