pretilachlor_CONF829_gas

Title:	pretilachlor_CONF829_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366476
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_CONF829_gas
Cl	-1.843539	-1.361890	2.750645
O	3.095347	0.304088	-1.831033
O	0.832652	-2.307469	0.815224
N	0.032083	-0.290269	0.188685
C	-1.062013	0.589669	-0.056321
C	-1.829844	0.446919	-1.219134
C	-1.305724	1.626760	0.857462
C	1.374442	0.190626	-0.115702
C	-1.606704	-0.650106	-2.231906
C	-0.463245	1.800359	2.096743
C	1.821961	-0.188915	-1.527181
C	-2.848865	1.365565	-1.453647
C	-2.333172	2.519931	0.579664
C	-0.104257	-1.550588	0.684832
C	-3.098411	2.394616	-0.566951
C	-2.832418	-1.531673	-2.462142
C	-1.230667	2.275906	3.324834
C	4.165831	-0.451292	-1.319626
C	-1.499947	-1.978176	1.109967
C	5.463450	0.082980	-1.892207
C	6.669516	-0.684282	-1.369869
H	1.379570	1.276941	-0.018969
H	2.064756	-0.209286	0.627519
H	-0.766100	-1.280250	-1.945931
H	-1.318993	-0.192343	-3.182779
H	0.029490	0.860626	2.341050
H	0.342230	2.510105	1.879059
H	1.775240	-1.280263	-1.644581
H	1.135414	0.252406	-2.253730
H	-3.447022	1.277510	-2.352428
H	-2.541769	3.327982	1.267942
H	-3.890565	3.103529	-0.769237
H	-3.683106	-0.961995	-2.834202
H	-3.151827	-2.028089	-1.545662
H	-2.611530	-2.306784	-3.195610
H	-2.078879	1.624255	3.530648
H	-1.604849	3.294059	3.220376
H	-0.580083	2.264273	4.198782
H	4.205620	-0.408558	-0.221921
H	4.049777	-1.512835	-1.584244
H	-1.526231	-3.063687	1.153549
H	-2.291074	-1.616945	0.459313
H	5.424711	0.023368	-2.982152
H	5.557621	1.141849	-1.640826
H	6.613931	-1.742611	-1.628170
H	6.749014	-0.615319	-0.284136
H	7.595847	-0.294544	-1.790012

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	1.785970
O2	C11	1.398889
O2	C18	1.406439
O3	C14	1.211474
N4	C14	1.361306
N4	C8	1.458026
N4	C5	1.425260
C5	C6	1.400741
C5	C7	1.403550
C6	C12	1.391873
C6	C9	1.509623
C7	C13	1.389452
C7	C10	1.508551
C8	H23	1.090340
C8	C11	1.528593
C8	H22	1.090625
C9	H24	1.088797
C9	H25	1.093839
C9	C16	1.527267
C10	H27	1.095407
C10	H26	1.088840
C10	C17	1.524234
C11	H29	1.092696
C11	H28	1.098638
C12	C15	1.381104
C12	H30	1.083214
C13	H31	1.081751
C13	C15	1.384204
C14	C19	1.520369
C15	H32	1.082121
C16	H35	1.089754
C16	H33	1.089326
C16	H34	1.090131
C17	H38	1.089578
C17	H37	1.089752
C17	H36	1.089253
C18	H39	1.099257
C18	H40	1.100166
C18	C20	1.515622
C19	H41	1.086703
C19	H42	1.086149
C20	H43	1.092261
C20	H44	1.092366
C20	C21	1.521881
C21	H45	1.090811
C21	H47	1.089268
C21	H46	1.090822

Total SCF energy

	Value	Units
Total Energy	-1328.97075925	Eh
Nuclear Repulsion	1928.99900776	Eh
Electronic Energy	-3257.96976702	Eh
One Electron Energy	-5648.88069070	Eh
Two Electron Energy	2390.91092368	Eh
Potential Energy	-2653.26857028	Eh
Kinetic Energy	1324.29781103	Eh
Virial Ratio	2.00352862
Dispersion correction	-0.025544919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37866	-18.98701	-0.60835
y	5.45373	-4.83874	0.61499
z	-14.64152	13.99199	-0.64953
μ [Debye]			2.74961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97075925	Eh
Final Single Point Energy	-1328.99630417
Nuclear Repulsion	1928.99900776	Eh
Dispersion correction	-0.025544919	Eh

Report data

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