acetochlor_CONF207_water

Title:	acetochlor_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369121
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_CONF207_water
Cl	1.208123	-3.364304	-1.670942
O	-2.365881	-0.152088	1.181443
O	-1.253041	-2.018914	-0.984800
N	-0.442718	-0.098074	-0.122033
C	0.675840	0.710511	0.248844
C	1.165209	1.649490	-0.663453
C	1.234813	0.562246	1.525294
C	0.574541	1.839531	-2.034488
C	-1.770325	0.432253	0.052789
C	2.233013	2.454720	-0.272297
C	2.303344	1.381290	1.873026
C	2.797378	2.324338	0.983813
C	0.713098	-0.443094	2.508444
C	-0.300447	-1.323909	-0.687038
C	-0.305316	3.084383	-2.122726
C	1.136020	-1.744137	-0.948176
C	-3.683534	0.321395	1.397389
C	-4.197992	-0.237027	2.701828
H	1.391044	1.932095	-2.753873
H	-0.002428	0.965546	-2.337887
H	-2.368587	0.246616	-0.846868
H	-1.684694	1.516089	0.178389
H	2.625661	3.186764	-0.968085
H	2.752505	1.276893	2.852906
H	3.629422	2.953804	1.271731
H	-0.276873	-0.171817	2.874474
H	0.632614	-1.443227	2.080052
H	1.373565	-0.507087	3.371536
H	-1.152617	3.026586	-1.438850
H	-0.700674	3.203519	-3.131912
H	0.258167	3.985882	-1.879125
H	1.716126	-1.762579	-0.026666
H	1.618464	-1.046637	-1.632943
H	-3.693578	1.418458	1.428143
H	-4.335377	0.020310	0.567458
H	-5.215704	0.112604	2.874054
H	-4.217692	-1.327378	2.692239
H	-3.586343	0.090144	3.543538

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	1.775537
O2	C9	1.403567
O2	C17	1.416696
O3	C14	1.216195
N4	C14	1.357256
N4	C9	1.440260
N4	C5	1.429172
C5	C7	1.401341
C5	C6	1.397659
C6	C10	1.393414
C6	C8	1.504906
C7	C13	1.499826
C7	C11	1.390507
C8	H19	1.092136
C8	C15	1.526955
C8	H20	1.090318
C9	H21	1.096249
C9	H22	1.094444
C10	C12	1.383228
C10	H23	1.083597
C11	H24	1.082963
C11	C12	1.387123
C12	H25	1.082322
C13	H27	1.090992
C13	H28	1.088687
C13	H26	1.089776
C14	C16	1.519283
C15	H31	1.090667
C15	H30	1.090393
C15	H29	1.090388
C16	H33	1.090029
C16	H32	1.089056
C17	H34	1.097540
C17	C18	1.509325
C17	H35	1.097423
C18	H36	1.089790
C18	H38	1.090702
C18	H37	1.090571

Solvation input


CPCM Dielectric	-0.03785819Eh
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	-1211.04142168	Eh
Nuclear Repulsion	1521.03492077	Eh
Electronic Energy	-2732.07634245	Eh
One Electron Energy	-4677.79775339	Eh
Two Electron Energy	1945.72141094	Eh
Potential Energy	-2417.98340994	Eh
Kinetic Energy	1206.94198826	Eh
Virial Ratio	2.00339655
Dispersion correction	-0.019522134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.11241	12.84618	0.73377
y	21.40961	-18.45199	2.95762
z	10.04938	-9.43388	0.61549
μ [Debye]			7.90200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04142168	Eh
Final Single Point Energy	-1211.06094381
CPCM Dielectric	-0.03785819	Eh
Nuclear Repulsion	1521.03492077	Eh
Dispersion correction	-0.019522134	Eh

Report data

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