butachlor_CONF332_gas

Title:	butachlor_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368872
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_CONF332_gas
Cl	-1.234174	2.768879	0.364278
O	2.105512	-0.971209	-0.118290
O	0.731798	1.105077	2.397977
N	0.015263	-0.450898	0.909706
C	-1.046999	-1.011865	0.138381
C	-1.893175	-1.938816	0.760102
C	-1.201713	-0.668881	-1.211361
C	-1.739628	-2.343857	2.204400
C	-0.245959	0.258415	-1.917347
C	1.264640	-1.198266	0.960571
C	-2.930645	-2.494457	0.020909
C	-2.257694	-1.247221	-1.909903
C	3.732677	0.317219	-1.286013
C	2.826041	0.243259	-0.074880
C	-3.117565	-2.145795	-1.303967
C	-0.130873	0.679694	1.664643
C	4.563232	1.595312	-1.298308
C	-2.697114	-1.608815	3.140791
C	-0.874836	1.137868	-2.990135
C	-1.448256	1.432199	1.531226
C	5.465144	1.697544	-2.520090
H	-0.717181	-2.194331	2.550929
H	-1.928624	-3.416765	2.281408
H	0.552225	-0.345509	-2.357078
H	0.243725	0.902539	-1.191219
H	1.013480	-2.258923	0.931062
H	1.754082	-0.974989	1.913240
H	-3.593036	-3.211315	0.491810
H	-2.409503	-0.996063	-2.950953
H	3.125424	0.264222	-2.195070
H	4.392884	-0.554727	-1.301867
H	3.416696	0.302793	0.849602
H	2.151441	1.108201	-0.069820
H	-3.928990	-2.582617	-1.871238
H	3.899506	2.464156	-1.261717
H	5.171985	1.644690	-0.390690
H	-2.496084	-0.537965	3.170420
H	-2.603272	-1.983181	4.160058
H	-3.733902	-1.739603	2.829965
H	-1.709280	1.712789	-2.589241
H	-1.235711	0.568388	-3.846481
H	-0.137134	1.844746	-3.368817
H	-2.284293	0.831315	1.186021
H	-1.685982	1.877838	2.494283
H	4.883928	1.691937	-3.443317
H	6.162959	0.860310	-2.567756
H	6.052547	2.615569	-2.506711

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	1.787264
O2	C14	1.412791
O2	C10	1.386565
O3	C16	1.209517
N4	C16	1.367305
N4	C10	1.456739
N4	C5	1.427595
C5	C7	1.401206
C5	C6	1.400639
C6	C8	1.507857
C6	C11	1.389780
C7	C9	1.507236
C7	C12	1.391953
C8	H22	1.089880
C8	H23	1.092145
C8	C18	1.527709
C9	H24	1.093245
C9	H25	1.087174
C9	C19	1.523088
C10	H27	1.094068
C10	H26	1.090388
C11	C15	1.382679
C11	H28	1.083695
C12	H29	1.081624
C12	C15	1.383464
C13	C14	1.514695
C13	H30	1.094509
C13	H31	1.093807
C13	C17	1.524301
C14	H32	1.098674
C14	H33	1.096921
C15	H34	1.082137
C16	C20	1.523011
C17	H35	1.093966
C17	H36	1.093978
C17	C21	1.522054
C18	H38	1.089891
C18	H39	1.090251
C18	H37	1.089959
C19	H41	1.089893
C19	H40	1.089746
C19	H42	1.089624
C20	H44	1.087468
C20	H43	1.085903
C21	H47	1.089950
C21	H46	1.090953
C21	H45	1.090959

Total SCF energy

	Value	Units
Total Energy	-1328.97669682	Eh
Nuclear Repulsion	1969.97649553	Eh
Electronic Energy	-3298.95319234	Eh
One Electron Energy	-5730.92634358	Eh
Two Electron Energy	2431.97315123	Eh
Potential Energy	-2653.28250113	Eh
Kinetic Energy	1324.30580431	Eh
Virial Ratio	2.00352705
Dispersion correction	-0.027094799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50090	-16.19050	-0.68960
y	-6.00630	5.10039	-0.90591
z	-9.22998	9.02208	-0.20790
μ [Debye]			2.94173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97669682	Eh
Final Single Point Energy	-1329.00379161
Nuclear Repulsion	1969.97649553	Eh
Dispersion correction	-0.027094799	Eh

Report data

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