pretilachlor_CONF757_gas

Title:	pretilachlor_CONF757_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366491
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_CONF757_gas
Cl	-1.619394	-1.215544	3.044444
O	2.356294	0.412753	-1.700997
O	1.405164	-1.805847	1.697504
N	0.459133	-0.060771	0.620376
C	-0.709508	0.600404	0.136495
C	-1.264833	0.198093	-1.087882
C	-1.259701	1.643778	0.889213
C	1.737463	0.644771	0.594588
C	-0.649017	-0.933157	-1.871809
C	-0.645428	2.082900	2.195854
C	2.765018	0.121521	-0.391215
C	-2.394874	0.865404	-1.542854
C	-2.385924	2.289877	0.387053
C	0.412560	-1.253425	1.274570
C	-2.947969	1.905572	-0.814856
C	-1.234142	-1.176893	-3.254183
C	-1.638688	2.591906	3.232779
C	3.354143	0.258639	-2.678252
C	-0.959507	-1.865613	1.514424
C	3.886166	-1.159225	-2.844011
C	2.802183	-2.197425	-3.093349
H	1.532135	1.690505	0.365728
H	2.182096	0.608363	1.591621
H	-0.722171	-1.864759	-1.299728
H	0.417374	-0.736919	-1.970705
H	-0.089233	1.255194	2.634934
H	0.094935	2.864682	1.994674
H	3.718200	0.623398	-0.163582
H	2.923958	-0.950289	-0.236416
H	-2.849722	0.580152	-2.481357
H	-2.835312	3.099828	0.945426
H	-3.825552	2.417223	-1.188037
H	-0.692013	-1.985699	-3.743729
H	-1.147799	-0.294814	-3.889650
H	-2.284885	-1.467480	-3.220248
H	-2.420502	1.855642	3.417141
H	-2.116005	3.525686	2.936823
H	-1.128475	2.780939	4.176846
H	2.898984	0.588083	-3.615568
H	4.195667	0.937371	-2.472297
H	-0.840329	-2.938602	1.639284
H	-1.691346	-1.661941	0.738220
H	4.583169	-1.140976	-3.686687
H	4.484623	-1.449610	-1.976132
H	2.176799	-1.923942	-3.945321
H	2.147450	-2.314802	-2.229957
H	3.238681	-3.173437	-3.303998

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	1.788575
O2	C11	1.402640
O2	C18	1.405162
O3	C14	1.212149
N4	C8	1.460336
N4	C14	1.361089
N4	C5	1.427240
C5	C7	1.399259
C5	C6	1.403331
C6	C9	1.507812
C6	C12	1.388991
C7	C10	1.509129
C7	C13	1.392116
C8	H22	1.089998
C8	H23	1.092291
C8	C11	1.517059
C9	H24	1.095678
C9	C16	1.520768
C9	H25	1.088797
C10	H27	1.095351
C10	H26	1.089606
C10	C17	1.523439
C11	H28	1.101024
C11	H29	1.094532
C12	H30	1.081223
C12	C15	1.384863
C13	C15	1.381365
C13	H31	1.081550
C14	C19	1.521470
C15	H32	1.082221
C16	H34	1.090567
C16	H35	1.090712
C16	H33	1.089829
C17	H37	1.089664
C17	H38	1.089639
C17	H36	1.089636
C18	H39	1.092824
C18	H40	1.100571
C18	C20	1.523438
C19	H41	1.086784
C19	H42	1.086077
C20	H43	1.093732
C20	C21	1.521528
C20	H44	1.093475
C21	H46	1.089908
C21	H47	1.089726
C21	H45	1.091675

Total SCF energy

	Value	Units
Total Energy	-1328.97170271	Eh
Nuclear Repulsion	1988.70968269	Eh
Electronic Energy	-3317.68138540	Eh
One Electron Energy	-5768.73011902	Eh
Two Electron Energy	2451.04873362	Eh
Potential Energy	-2653.26594407	Eh
Kinetic Energy	1324.29424136	Eh
Virial Ratio	2.00353204
Dispersion correction	-0.027746201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87749	-12.78481	0.09268
y	3.20616	-2.60960	0.59656
z	-22.56656	21.46831	-1.09825
μ [Debye]			3.18549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97170271	Eh
Final Single Point Energy	-1328.99944891
Nuclear Repulsion	1988.70968269	Eh
Dispersion correction	-0.027746201	Eh

Report data

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