pretilachlor_CONF15_gas

Title:	pretilachlor_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366643
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_CONF15_gas
Cl	-2.810049	-2.135013	0.925315
O	2.724482	0.462881	-0.561590
O	0.496579	-3.155302	1.384572
N	0.259351	-1.226290	0.219169
C	-0.346605	0.058280	0.101670
C	-1.192372	0.314292	-0.988064
C	-0.092689	1.035511	1.073686
C	1.345385	-1.579433	-0.682276
C	-1.486993	-0.742666	-2.023889
C	0.787739	0.793994	2.275966
C	2.682380	-0.923213	-0.370096
C	-1.768183	1.575005	-1.092003
C	-0.724396	2.268195	0.947770
C	-0.111645	-2.129665	1.172287
C	-1.545900	2.542926	-0.128467
C	-2.906218	-0.715050	-2.577953
C	1.891183	1.831282	2.463517
C	2.650075	0.873060	-1.904264
C	-1.381589	-1.829324	1.954839
C	2.974795	2.349244	-2.010917
C	1.966831	3.249784	-1.312544
H	1.480682	-2.659035	-0.634516
H	1.042105	-1.349117	-1.705347
H	-1.306174	-1.727934	-1.595322
H	-0.779708	-0.640475	-2.854919
H	0.158902	0.781225	3.173017
H	1.251633	-0.189657	2.225226
H	2.948246	-1.108955	0.672622
H	3.443861	-1.422478	-0.990047
H	-2.422937	1.799792	-1.923212
H	-0.563045	3.028570	1.701938
H	-2.019497	3.512031	-0.215745
H	-3.639323	-0.758804	-1.773283
H	-3.070019	-1.574408	-3.227596
H	-3.110034	0.176021	-3.171186
H	2.467141	1.606743	3.361545
H	1.495821	2.840468	2.578208
H	2.571804	1.826711	1.615056
H	3.357411	0.292993	-2.516745
H	1.647118	0.696655	-2.320468
H	-1.454844	-0.806783	2.314055
H	-1.429580	-2.515687	2.795615
H	3.980642	2.526358	-1.621570
H	3.010980	2.596009	-3.075584
H	1.952661	3.082954	-0.237410
H	0.954953	3.067806	-1.678193
H	2.199360	4.301156	-1.483438

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	1.787138
O2	C18	1.405901
O2	C11	1.399893
O3	C14	1.211170
N4	C14	1.364609
N4	C5	1.425170
N4	C8	1.454917
C5	C7	1.401524
C5	C6	1.402991
C6	C12	1.389877
C6	C9	1.508938
C7	C13	1.390834
C7	C10	1.509623
C8	H22	1.089094
C8	H23	1.091649
C8	C11	1.521722
C9	H25	1.096041
C9	C16	1.523794
C9	H24	1.089550
C10	H27	1.088734
C10	C17	1.526018
C10	H26	1.095582
C11	H28	1.091992
C11	H29	1.101571
C12	C15	1.383720
C12	H30	1.081730
C13	C15	1.381532
C13	H31	1.083039
C14	C19	1.521627
C15	H32	1.082163
C16	H33	1.089427
C16	H34	1.089662
C16	H35	1.089713
C17	H37	1.089918
C17	H38	1.087728
C17	H36	1.090229
C18	C20	1.515235
C18	H40	1.100121
C18	H39	1.100879
C19	H42	1.086417
C19	H41	1.086275
C20	C21	1.521410
C20	H44	1.093489
C20	H43	1.093018
C21	H45	1.088093
C21	H47	1.090256
C21	H46	1.091198

Total SCF energy

	Value	Units
Total Energy	-1328.97027185	Eh
Nuclear Repulsion	2044.25783145	Eh
Electronic Energy	-3373.22810329	Eh
One Electron Energy	-5879.64476206	Eh
Two Electron Energy	2506.41665876	Eh
Potential Energy	-2653.28093815	Eh
Kinetic Energy	1324.31066630	Eh
Virial Ratio	2.00351851
Dispersion correction	-0.030921473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90902	-16.72286	0.18616
y	19.91562	-18.81760	1.09802
z	-11.24477	10.66221	-0.58256
μ [Debye]			3.19466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97027185	Eh
Final Single Point Energy	-1329.00119332
Nuclear Repulsion	2044.25783145	Eh
Dispersion correction	-0.030921473	Eh

Report data

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