acetochlor_CONF86_water

Title:	acetochlor_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369106
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_CONF86_water
Cl	0.597475	-2.932579	-2.185813
O	-2.295594	0.939157	1.280581
O	-1.342532	-2.181087	-0.189578
N	-0.364521	-0.311539	0.641331
C	0.745511	0.589790	0.643493
C	0.761873	1.707743	-0.195341
C	1.783154	0.332873	1.552178
C	-0.313164	1.989444	-1.213944
C	-1.399199	-0.074640	1.635819
C	1.836063	2.591141	-0.080703
C	2.835871	1.234989	1.629047
C	2.857327	2.364093	0.823138
C	1.771175	-0.893365	2.416018
C	-0.425554	-1.380698	-0.192071
C	0.232616	2.226839	-2.618846
C	0.756792	-1.505937	-1.140921
C	-3.307762	0.587648	0.345095
C	-4.377126	-0.318736	0.919122
H	-1.026177	1.168465	-1.254036
H	-0.881658	2.867851	-0.896618
H	-0.913165	0.266788	2.548922
H	-1.897150	-1.019926	1.854824
H	1.868954	3.473200	-0.708043
H	3.643749	1.051106	2.326271
H	3.677854	3.065866	0.898261
H	2.701240	-0.975465	2.976243
H	0.955462	-0.878707	3.141462
H	1.658174	-1.806153	1.828490
H	-0.588938	2.376730	-3.319681
H	0.813874	1.372315	-2.968959
H	0.870477	3.108673	-2.673870
H	1.690397	-1.595608	-0.585878
H	0.834696	-0.630703	-1.784194
H	-3.754112	1.534169	0.036726
H	-2.876269	0.139379	-0.555800
H	-5.165058	-0.454979	0.177399
H	-3.997567	-1.309244	1.171875
H	-4.830825	0.115367	1.810645

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	1.775525
O2	C17	1.422384
O2	C9	1.399108
O3	C14	1.217160
N4	C14	1.356976
N4	C9	1.454540
N4	C5	1.429884
C5	C7	1.403003
C5	C6	1.397759
C6	C10	1.395499
C6	C8	1.507519
C7	C13	1.500008
C7	C11	1.388501
C8	H20	1.093380
C8	C15	1.525773
C8	H19	1.088118
C9	H22	1.090635
C9	H21	1.089293
C10	C12	1.382555
C10	H23	1.082897
C11	H24	1.082867
C11	C12	1.387381
C12	H25	1.082309
C13	H26	1.088859
C13	H27	1.091729
C13	H28	1.091394
C14	C16	1.521165
C15	H29	1.090224
C15	H31	1.089736
C15	H30	1.091170
C16	H33	1.088992
C16	H32	1.089831
C17	H35	1.094871
C17	H34	1.090973
C17	C18	1.514787
C18	H38	1.090459
C18	H37	1.090438
C18	H36	1.090666

Solvation input


CPCM Dielectric	-0.03339015Eh
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	-1211.04044565	Eh
Nuclear Repulsion	1545.70356911	Eh
Electronic Energy	-2756.74401476	Eh
One Electron Energy	-4726.83829673	Eh
Two Electron Energy	1970.09428197	Eh
Potential Energy	-2417.96185095	Eh
Kinetic Energy	1206.92140530	Eh
Virial Ratio	2.00341285
Dispersion correction	-0.021119985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35127	8.50654	1.15526
y	15.22737	-13.56493	1.66244
z	6.25537	-5.63260	0.62277
μ [Debye]			5.38369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04044565	Eh
Final Single Point Energy	-1211.06156563
CPCM Dielectric	-0.03339015	Eh
Nuclear Repulsion	1545.70356911	Eh
Dispersion correction	-0.021119985	Eh

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