pretilachlor_CONF101_gas

Title:	pretilachlor_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366680
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_CONF101_gas
Cl	-1.912498	-1.546576	2.743544
O	1.851497	-0.432495	-2.197486
O	0.345364	-3.212222	0.736108
N	0.304643	-0.985221	0.354996
C	-0.429048	0.221541	0.170957
C	-1.196524	0.405039	-0.987720
C	-0.335567	1.218076	1.153626
C	1.751698	-0.957158	0.184728
C	-1.353069	-0.666009	-2.039046
C	0.491105	1.020886	2.399946
C	2.230786	-1.350279	-1.204084
C	-1.870162	1.612418	-1.142260
C	-1.011621	2.413906	0.944908
C	-0.273822	-2.171298	0.688592
C	-1.772605	2.611893	-0.192875
C	-1.250919	-0.161853	-3.474167
C	-0.092141	1.656088	3.656157
C	2.876281	0.377842	-2.717539
C	-1.746749	-2.141131	1.065462
C	3.308341	1.522794	-1.812123
C	2.197576	2.519108	-1.514668
H	2.099075	0.047912	0.424616
H	2.200206	-1.638154	0.909899
H	-2.326654	-1.151625	-1.904224
H	-0.609749	-1.447485	-1.898650
H	0.624015	-0.044584	2.583780
H	1.496091	1.423196	2.229719
H	3.322579	-1.468950	-1.164897
H	1.818903	-2.330016	-1.461232
H	-2.477725	1.776721	-2.022579
H	-0.952675	3.201388	1.684194
H	-2.297215	3.547451	-0.336671
H	-0.309356	0.359901	-3.630724
H	-2.063660	0.513507	-3.740524
H	-1.290058	-1.000368	-4.168747
H	-1.115021	1.320344	3.822895
H	-0.097632	2.745015	3.614188
H	0.499365	1.373878	4.526532
H	3.752149	-0.233504	-2.978224
H	2.487576	0.787767	-3.654036
H	-2.128306	-3.158080	1.037206
H	-2.357700	-1.501796	0.434302
H	3.728262	1.128723	-0.880852
H	4.137980	2.033425	-2.310188
H	2.550526	3.321036	-0.865983
H	1.344465	2.049673	-1.026039
H	1.829329	2.979554	-2.433304

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	1.787995
O2	C18	1.406159
O2	C11	1.404648
O3	C14	1.212094
N4	C8	1.457308
N4	C5	1.424236
N4	C14	1.361134
C5	C7	1.402661
C5	C6	1.401864
C6	C12	1.391199
C6	C9	1.508952
C7	C13	1.389468
C7	C10	1.508504
C8	H22	1.090130
C8	H23	1.091232
C8	C11	1.520812
C9	H24	1.096297
C9	C16	1.524526
C9	H25	1.087631
C10	C17	1.523720
C10	H27	1.095823
C10	H26	1.089351
C11	H28	1.098922
C11	H29	1.093461
C12	C15	1.381955
C12	H30	1.082169
C13	C15	1.383057
C13	H31	1.081733
C14	C19	1.520676
C15	H32	1.082202
C16	H33	1.087786
C16	H35	1.089532
C16	H34	1.089773
C17	H38	1.089529
C17	H37	1.089749
C17	H36	1.089408
C18	H40	1.093689
C18	C20	1.522291
C18	H39	1.099475
C19	H42	1.086450
C19	H41	1.086540
C20	H44	1.094127
C20	C21	1.521486
C20	H43	1.094939
C21	H46	1.089461
C21	H47	1.091562
C21	H45	1.090163

Total SCF energy

	Value	Units
Total Energy	-1328.96955469	Eh
Nuclear Repulsion	2035.22596576	Eh
Electronic Energy	-3364.19552046	Eh
One Electron Energy	-5861.73153120	Eh
Two Electron Energy	2497.53601075	Eh
Potential Energy	-2653.27209764	Eh
Kinetic Energy	1324.30254295	Eh
Virial Ratio	2.00352413
Dispersion correction	-0.030370119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.32106	-14.97208	0.34898
y	16.82142	-15.64664	1.17478
z	-16.66119	15.99124	-0.66995
μ [Debye]			3.55009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96955469	Eh
Final Single Point Energy	-1328.99992481
Nuclear Repulsion	2035.22596576	Eh
Dispersion correction	-0.030370119	Eh

Report data

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