butachlor_CONF1009_gas

Title:	butachlor_CONF1009_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368963
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_CONF1009_gas
Cl	-3.206995	1.931542	1.154748
O	2.016060	0.294548	-0.045562
O	0.134382	2.433625	1.873273
N	-0.203218	0.849203	0.282905
C	-0.908801	-0.306851	-0.168297
C	-0.687539	-1.545135	0.450381
C	-1.775982	-0.183074	-1.260665
C	0.236461	-1.735517	1.628141
C	-2.010915	1.118287	-1.981033
C	1.005795	1.185521	-0.414252
C	-1.361742	-2.656094	-0.046389
C	-2.435071	-1.319764	-1.715172
C	4.196784	-0.600506	-0.376380
C	3.206280	0.476316	-0.768419
C	-2.230621	-2.548951	-1.116737
C	-0.542271	1.545202	1.412986
C	5.512353	-0.482564	-1.135998
C	-0.466420	-2.296091	2.863270
C	-1.447296	1.114721	-3.400892
C	-1.866873	1.177907	2.063528
C	6.496666	-1.584460	-0.772158
H	0.744718	-0.809977	1.886202
H	1.033038	-2.421806	1.329036
H	-1.594277	1.953557	-1.420581
H	-3.086983	1.302235	-2.022519
H	1.273823	2.220120	-0.180047
H	0.814598	1.115908	-1.493649
H	-1.196375	-3.624082	0.411022
H	-3.121175	-1.235468	-2.549651
H	3.749061	-1.580773	-0.564539
H	4.384360	-0.543181	0.699644
H	3.633267	1.471439	-0.572346
H	3.013147	0.425098	-1.851702
H	-2.747470	-3.425382	-1.485380
H	5.319113	-0.510445	-2.212705
H	5.966427	0.492604	-0.936388
H	-1.264468	-1.639132	3.211141
H	0.240662	-2.412412	3.684505
H	-0.912915	-3.272556	2.676423
H	-0.370444	0.942500	-3.405800
H	-1.633340	2.070061	-3.891932
H	-1.900995	0.335177	-4.013068
H	-2.060480	0.109515	2.098571
H	-1.876669	1.587206	3.069897
H	6.088207	-2.569477	-1.002980
H	6.732469	-1.569319	0.292827
H	7.433860	-1.479792	-1.318659

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	1.785994
O2	C10	1.396567
O2	C14	1.404345
O3	C16	1.207899
N4	C10	1.435566
N4	C16	1.369837
N4	C5	1.427547
C5	C7	1.400211
C5	C6	1.401808
C6	C11	1.391244
C6	C8	1.509020
C7	C9	1.505876
C7	C12	1.390338
C8	H22	1.086989
C8	H23	1.093157
C8	C18	1.527687
C9	H24	1.088747
C9	H25	1.092465
C9	C19	1.527638
C10	H26	1.094114
C10	H27	1.098408
C11	H28	1.083315
C11	C15	1.382778
C12	C15	1.382326
C12	H29	1.083605
C13	H30	1.093976
C13	H31	1.093754
C13	C14	1.514707
C13	C17	1.523697
C14	H32	1.100469
C14	H33	1.101556
C15	H34	1.082202
C16	C20	1.520750
C17	H35	1.094266
C17	H36	1.094066
C17	C21	1.521653
C18	H39	1.089841
C18	H37	1.090637
C18	H38	1.089919
C19	H40	1.090548
C19	H42	1.090088
C19	H41	1.090141
C20	H44	1.086462
C20	H43	1.086358
C21	H46	1.090883
C21	H45	1.091044
C21	H47	1.089932

Total SCF energy

	Value	Units
Total Energy	-1328.97547014	Eh
Nuclear Repulsion	1941.11489106	Eh
Electronic Energy	-3270.09036121	Eh
One Electron Energy	-5673.26296023	Eh
Two Electron Energy	2403.17259902	Eh
Potential Energy	-2653.28522801	Eh
Kinetic Energy	1324.30975787	Eh
Virial Ratio	2.00352313
Dispersion correction	-0.025099619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.79092	-30.49075	0.30018
y	-15.33067	14.23989	-1.09078
z	-11.05504	10.24277	-0.81228
μ [Debye]			3.54004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97547014	Eh
Final Single Point Energy	-1329.00056976
Nuclear Repulsion	1941.11489106	Eh
Dispersion correction	-0.025099619	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License