butachlor_CONF791_gas

Title:	butachlor_CONF791_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368803
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
butachlor_CONF791_gas
Cl	-3.249235	0.956050	1.774858
O	2.108947	0.811126	0.151926
O	-0.443533	2.973052	1.627681
N	-0.088491	0.877187	0.826404
C	-0.514135	-0.217583	0.015176
C	-0.899505	-1.411291	0.635248
C	-0.473858	-0.101937	-1.381907
C	-0.917827	-1.593291	2.130119
C	-0.044411	1.154747	-2.099418
C	1.279917	0.836480	1.272747
C	-1.260021	-2.488350	-0.167362
C	-0.836975	-1.207769	-2.143094
C	4.028404	-0.076863	-0.933459
C	3.415389	0.348617	0.385685
C	-1.227706	-2.392703	-1.545590
C	-0.852800	1.987591	1.060182
C	3.334196	-1.277170	-1.567952
C	0.149443	-2.573118	2.615299
C	-1.096069	1.701120	-3.063019
C	-2.301650	1.916227	0.604625
C	3.938144	-1.653486	-2.912425
H	-1.903359	-1.963612	2.422347
H	-0.804047	-0.637586	2.639167
H	0.869882	0.933412	-2.656988
H	0.239132	1.933342	-1.395383
H	1.434035	-0.070656	1.873858
H	1.464151	1.705248	1.909420
H	-1.573590	-3.414401	0.299864
H	-0.801765	-1.142949	-3.223817
H	5.082501	-0.312145	-0.756173
H	4.018911	0.772166	-1.624000
H	3.403569	-0.508886	1.076932
H	4.026687	1.129088	0.859175
H	-1.506810	-3.241605	-2.155967
H	3.397633	-2.130777	-0.885735
H	2.268969	-1.069777	-1.688203
H	0.008382	-3.566305	2.188707
H	0.118215	-2.672598	3.700410
H	1.152180	-2.244573	2.339019
H	-1.342017	0.991317	-3.852452
H	-0.734432	2.610154	-3.543499
H	-2.026745	1.949778	-2.551525
H	-2.705407	2.924965	0.598164
H	-2.434865	1.460166	-0.372695
H	3.853768	-0.833153	-3.627373
H	3.436220	-2.518745	-3.345393
H	4.997843	-1.898817	-2.822346

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	C20	1.785862
O2	C14	1.405471
O2	C10	1.394336
O3	C16	1.208589
N4	C16	1.368144
N4	C5	1.427510
N4	C10	1.439937
C5	C7	1.402440
C5	C6	1.399263
C6	C8	1.506021
C6	C11	1.390759
C7	C9	1.509471
C7	C12	1.390728
C8	H23	1.088783
C8	H22	1.092615
C8	C18	1.527916
C9	H25	1.087323
C9	H24	1.093529
C9	C19	1.527428
C10	H27	1.092727
C10	H26	1.099083
C11	C15	1.381921
C11	H28	1.083603
C12	C15	1.383384
C12	H29	1.083238
C13	H31	1.094435
C13	H30	1.094490
C13	C14	1.515573
C13	C17	1.524875
C14	H32	1.101487
C14	H33	1.098641
C15	H34	1.082171
C16	C20	1.520458
C17	H35	1.094573
C17	H36	1.091870
C17	C21	1.521175
C18	H39	1.090758
C18	H38	1.090109
C18	H37	1.090091
C19	H40	1.089732
C19	H41	1.089947
C19	H42	1.090695
C20	H43	1.086561
C20	H44	1.086689
C21	H45	1.091429
C21	H47	1.091450
C21	H46	1.089983

Total SCF energy

	Value	Units
Total Energy	-1328.97409333	Eh
Nuclear Repulsion	2002.03269487	Eh
Electronic Energy	-3331.00678820	Eh
One Electron Energy	-5795.06102856	Eh
Two Electron Energy	2464.05424036	Eh
Potential Energy	-2653.28446885	Eh
Kinetic Energy	1324.31037552	Eh
Virial Ratio	2.00352162
Dispersion correction	-0.027924494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61853	-26.08770	0.53083
y	-13.06019	11.94375	-1.11644
z	-16.26863	15.55303	-0.71560
μ [Debye]			3.63069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97409333	Eh
Final Single Point Energy	-1329.00201783
Nuclear Repulsion	2002.03269487	Eh
Dispersion correction	-0.027924494	Eh

Report data

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