pretilachlor_CONF214_gas

Title:	pretilachlor_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366597
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_CONF214_gas
Cl	-2.392354	-1.539726	2.433545
O	2.542552	0.122157	-1.191708
O	0.304203	-3.097414	1.022162
N	0.344263	-0.866628	0.657455
C	-0.324506	0.326263	0.258229
C	-0.710435	0.492088	-1.077759
C	-0.545166	1.328053	1.213897
C	1.786041	-0.822933	0.856253
C	-0.483650	-0.550155	-2.144523
C	-0.107671	1.159737	2.648009
C	2.608243	-1.029535	-0.399435
C	-1.325093	1.685935	-1.441280
C	-1.157397	2.506128	0.802155
C	-0.289637	-2.059693	0.825967
C	-1.544439	2.686754	-0.513919
C	-1.766725	-1.033748	-2.818220
C	-1.052847	1.765390	3.678301
C	3.276819	0.030877	-2.383968
C	-1.809930	-2.039286	0.818609
C	3.384560	1.402788	-3.021174
C	2.045442	2.024336	-3.392308
H	2.045676	0.143072	1.292208
H	2.053999	-1.591773	1.579702
H	0.057280	-1.408096	-1.749140
H	0.170809	-0.119325	-2.905522
H	0.010300	0.100313	2.872329
H	0.886360	1.604252	2.769166
H	3.647961	-1.234237	-0.099985
H	2.255283	-1.920820	-0.936993
H	-1.620075	1.838833	-2.472490
H	-1.337938	3.296355	1.518527
H	-2.016413	3.612328	-0.816593
H	-1.537460	-1.764686	-3.593751
H	-2.312667	-0.217366	-3.290474
H	-2.446998	-1.510263	-2.111859
H	-2.064110	1.380078	3.552586
H	-1.096013	2.852883	3.622134
H	-0.720478	1.511845	4.684583
H	4.286892	-0.358444	-2.185978
H	2.799022	-0.676324	-3.080186
H	-2.168228	-3.048720	0.635997
H	-2.245775	-1.356128	0.095689
H	3.926290	2.066149	-2.341976
H	4.007663	1.303077	-3.914092
H	2.184963	2.998112	-3.861706
H	1.412892	2.165205	-2.516716
H	1.502596	1.396783	-4.102358

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	1.787959
O2	C18	1.403198
O2	C11	1.399431
O3	C14	1.211612
N4	C8	1.456075
N4	C5	1.424648
N4	C14	1.361481
C5	C6	1.400465
C5	C7	1.401990
C6	C12	1.391123
C6	C9	1.508538
C7	C10	1.508777
C7	C13	1.390043
C8	C11	1.515075
C8	H23	1.089172
C8	H22	1.091161
C9	C16	1.527747
C9	H25	1.092269
C9	H24	1.088575
C10	H27	1.095614
C10	H26	1.089319
C10	C17	1.523704
C11	H28	1.101175
C11	H29	1.099062
C12	C15	1.381937
C12	H30	1.083414
C13	C15	1.383647
C13	H31	1.081778
C14	C19	1.520448
C15	H32	1.082154
C16	H33	1.090083
C16	H34	1.089750
C16	H35	1.090314
C17	H37	1.089798
C17	H38	1.089659
C17	H36	1.089460
C18	C20	1.516502
C18	H39	1.100463
C18	H40	1.101428
C19	H42	1.085946
C19	H41	1.086592
C20	H44	1.093390
C20	C21	1.522268
C20	H43	1.093082
C21	H46	1.089323
C21	H45	1.089973
C21	H47	1.092097

Total SCF energy

	Value	Units
Total Energy	-1328.97252284	Eh
Nuclear Repulsion	2010.87674953	Eh
Electronic Energy	-3339.84927237	Eh
One Electron Energy	-5812.95919790	Eh
Two Electron Energy	2473.10992553	Eh
Potential Energy	-2653.27671010	Eh
Kinetic Energy	1324.30418726	Eh
Virial Ratio	2.00352512
Dispersion correction	-0.028927354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12940	-13.75757	0.37183
y	13.03465	-12.07552	0.95912
z	-19.70569	18.74533	-0.96036
μ [Debye]			3.57705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97252284	Eh
Final Single Point Energy	-1329.0014502
Nuclear Repulsion	2010.87674953	Eh
Dispersion correction	-0.028927354	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License