acetochlor_CONF212_water

Title:	acetochlor_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369119
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF212_water
Cl	1.409068	-3.371410	-1.714807
O	-2.303002	-0.041280	1.237649
O	-1.146347	-2.239520	-1.004394
N	-0.491799	-0.227200	-0.203444
C	0.565692	0.635966	0.221290
C	1.023459	1.624693	-0.657848
C	1.104698	0.488879	1.506102
C	0.459297	1.814209	-2.040984
C	-1.841545	0.244999	-0.056632
C	2.035584	2.476141	-0.224718
C	2.117369	1.360242	1.896510
C	2.578421	2.347980	1.042112
C	0.635033	-0.552354	2.479917
C	-0.256666	-1.462279	-0.717545
C	-0.382700	3.082707	-2.159163
C	1.212415	-1.792023	-0.927147
C	-3.576235	0.526195	1.492302
C	-3.935623	0.298812	2.939960
H	1.289259	1.876026	-2.748505
H	-0.136236	0.952320	-2.342388
H	-2.476045	-0.216258	-0.818534
H	-1.846470	1.326097	-0.230244
H	2.405939	3.242589	-0.895146
H	2.550288	1.256024	2.883906
H	3.368783	3.013905	1.363058
H	1.456216	-0.859052	3.125333
H	-0.148744	-0.155623	3.126425
H	0.238435	-1.446576	2.004923
H	0.206266	3.973415	-1.937857
H	-1.230998	3.068023	-1.474081
H	-0.775375	3.189380	-3.170707
H	1.745598	-1.823451	0.022478
H	1.690632	-1.040290	-1.554669
H	-3.561609	1.601199	1.272614
H	-4.331649	0.077490	0.835996
H	-3.983793	-0.762904	3.181025
H	-3.216079	0.772951	3.607638
H	-4.914730	0.730948	3.144734

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	C16	1.775822
O2	C9	1.403589
O2	C17	1.417039
O3	C14	1.215697
N4	C9	1.437477
N4	C14	1.358311
N4	C5	1.429595
C5	C7	1.401037
C5	C6	1.400005
C6	C10	1.391748
C6	C8	1.505742
C7	C13	1.501022
C7	C11	1.391831
C8	H19	1.092357
C8	C15	1.527093
C8	H20	1.090118
C9	H21	1.093546
C9	H22	1.094960
C10	C12	1.384180
C10	H23	1.083549
C11	H24	1.083158
C11	C12	1.384988
C12	H25	1.082190
C13	H28	1.087448
C13	H26	1.088562
C13	H27	1.090722
C14	C16	1.520152
C15	H29	1.090513
C15	H31	1.090318
C15	H30	1.090487
C16	H33	1.089760
C16	H32	1.089523
C17	C18	1.508833
C17	H34	1.097320
C17	H35	1.096688
C18	H38	1.089644
C18	H37	1.090113
C18	H36	1.089804

Solvation input


CPCM Dielectric	-0.03590092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04054660	Eh
Nuclear Repulsion	1522.66314787	Eh
Electronic Energy	-2733.70369447	Eh
One Electron Energy	-4681.02235501	Eh
Two Electron Energy	1947.31866054	Eh
Potential Energy	-2417.98951376	Eh
Kinetic Energy	1206.94896716	Eh
Virial Ratio	2.00339002
Dispersion correction	-0.019540823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70011	13.22231	0.52221
y	22.55987	-19.60188	2.95798
z	10.65698	-10.05048	0.60651
μ [Debye]			7.78895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0405466	Eh
Final Single Point Energy	-1211.06008742
CPCM Dielectric	-0.03590092	Eh
Nuclear Repulsion	1522.66314787	Eh
Dispersion correction	-0.019540823	Eh

Report data

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