butachlor_CONF1085_gas

Title:	butachlor_CONF1085_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368955
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_CONF1085_gas
Cl	-3.289715	1.944122	0.321146
O	1.898988	0.582102	-0.102988
O	-0.570880	2.522966	2.381674
N	-0.147402	0.920302	0.862028
C	-0.553247	-0.224520	0.115084
C	-0.621877	-1.465049	0.754795
C	-0.858340	-0.080497	-1.243231
C	-0.209400	-1.664344	2.188994
C	-0.705288	1.246392	-1.939329
C	1.246128	1.350466	0.845320
C	-1.040051	-2.568704	0.019315
C	-1.262818	-1.211334	-1.943445
C	3.880390	-0.202429	-1.143873
C	3.295546	0.742588	-0.115082
C	-1.359565	-2.443769	-1.319773
C	-0.972728	1.611954	1.689008
C	3.594037	-1.672894	-0.860746
C	1.242111	-2.128521	2.300869
C	-1.651201	1.474841	-3.110689
C	-2.437330	1.209204	1.709500
C	4.237448	-2.594586	-1.886294
H	-0.861211	-2.413052	2.645936
H	-0.339127	-0.754438	2.776501
H	0.330524	1.331353	-2.281572
H	-0.845216	2.052508	-1.219914
H	1.687758	1.217254	1.845554
H	1.293760	2.422523	0.607936
H	-1.110390	-3.534412	0.506004
H	-1.511928	-1.132211	-2.993017
H	4.961392	-0.034498	-1.174453
H	3.501705	0.065637	-2.134876
H	3.714756	0.524399	0.879281
H	3.566463	1.780687	-0.354804
H	-1.685545	-3.308940	-1.882320
H	3.960284	-1.926021	0.139589
H	2.515262	-1.840453	-0.842698
H	1.391308	-3.076843	1.784105
H	1.529862	-2.264269	3.343626
H	1.922270	-1.406649	1.850964
H	-1.446294	0.813698	-3.952930
H	-1.552231	2.495994	-3.477845
H	-2.689186	1.328400	-2.811894
H	-2.596072	0.135103	1.657374
H	-2.885606	1.605447	2.616283
H	5.322363	-2.477137	-1.906525
H	3.866144	-2.387268	-2.891236
H	4.023997	-3.641158	-1.669376

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	1.787230
O2	C10	1.384159
O2	C14	1.405801
O3	C16	1.212935
N4	C10	1.458508
N4	C16	1.357734
N4	C5	1.425922
C5	C6	1.397445
C5	C7	1.399587
C6	C8	1.505584
C6	C11	1.390631
C7	C12	1.390214
C7	C9	1.506191
C8	C18	1.528025
C8	H23	1.090836
C8	H22	1.092802
C9	H25	1.089477
C9	C19	1.522834
C9	H24	1.094192
C10	H27	1.099057
C10	H26	1.101477
C11	H28	1.083700
C11	C15	1.382337
C12	C15	1.384638
C12	H29	1.081627
C13	H31	1.094234
C13	H30	1.094395
C13	C14	1.514434
C13	C17	1.524607
C14	H33	1.099324
C14	H32	1.100955
C15	H34	1.082240
C16	C20	1.519107
C17	H36	1.091860
C17	C21	1.521592
C17	H35	1.094934
C18	H38	1.090216
C18	H37	1.090238
C18	H39	1.089096
C19	H41	1.089657
C19	H42	1.090017
C19	H40	1.090168
C20	H43	1.087018
C20	H44	1.086377
C21	H47	1.089921
C21	H45	1.091441
C21	H46	1.091218

Total SCF energy

	Value	Units
Total Energy	-1328.97244274	Eh
Nuclear Repulsion	2003.40600197	Eh
Electronic Energy	-3332.37844471	Eh
One Electron Energy	-5797.90604449	Eh
Two Electron Energy	2465.52759978	Eh
Potential Energy	-2653.28194713	Eh
Kinetic Energy	1324.30950438	Eh
Virial Ratio	2.00352103
Dispersion correction	-0.028154986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.97846	-28.21428	0.76418
y	-17.08331	15.91887	-1.16444
z	-9.04569	8.68837	-0.35732
μ [Debye]			3.65487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97244274	Eh
Final Single Point Energy	-1329.00059773
Nuclear Repulsion	2003.40600197	Eh
Dispersion correction	-0.028154986	Eh

Report data

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