acetochlor_CONF4_octanol

Title:	acetochlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369141
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_CONF4_octanol
Cl	1.979473	-2.555400	-0.856281
O	-2.426131	0.529927	1.109245
O	-1.431735	-2.420133	-0.507038
N	-0.446607	-0.556842	0.328994
C	0.649901	0.358699	0.318781
C	0.675070	1.430112	-0.580570
C	1.680641	0.159999	1.247867
C	-0.432444	1.720966	-1.558609
C	-1.433043	-0.404801	1.389095
C	1.776472	2.283047	-0.557168
C	2.753175	1.044488	1.247321
C	2.807676	2.094549	0.345407
C	1.650917	-0.950666	2.256014
C	-0.533302	-1.598431	-0.539903
C	-1.223113	2.968144	-1.171645
C	0.563044	-1.734208	-1.582709
C	-3.437056	0.099272	0.211733
C	-4.546211	1.123409	0.202345
H	0.002685	1.868265	-2.550349
H	-1.113761	0.875646	-1.649698
H	-0.917448	-0.040175	2.276796
H	-1.854300	-1.387193	1.618582
H	1.822172	3.105989	-1.261033
H	3.559782	0.897824	1.955682
H	3.657481	2.765252	0.345694
H	1.266187	-0.591951	3.213759
H	1.032237	-1.792677	1.953490
H	2.655824	-1.330010	2.439396
H	-2.028068	3.150706	-1.884824
H	-0.587633	3.854928	-1.158278
H	-1.666734	2.863838	-0.181905
H	0.904201	-0.791209	-2.000320
H	0.196069	-2.366040	-2.387341
H	-3.036982	-0.022380	-0.801293
H	-3.828562	-0.876099	0.525731
H	-4.193669	2.097703	-0.139272
H	-5.334767	0.800197	-0.478008
H	-4.988937	1.244592	1.191893

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	1.791180
O2	C9	1.392213
O2	C17	1.418789
O3	C14	1.217972
N4	C9	1.456017
N4	C14	1.359193
N4	C5	1.428513
C5	C6	1.399068
C5	C7	1.401823
C6	C8	1.505903
C6	C10	1.393245
C7	C13	1.500274
C7	C11	1.390198
C8	H19	1.092970
C8	H20	1.089521
C8	C15	1.526549
C9	H21	1.089405
C9	H22	1.093259
C10	C12	1.383313
C10	H23	1.083858
C11	C12	1.385297
C11	H24	1.083467
C12	H25	1.082595
C13	H28	1.089665
C13	H26	1.092689
C13	H27	1.087781
C14	C16	1.519162
C15	H29	1.090828
C15	H30	1.091054
C15	H31	1.089617
C16	H32	1.086294
C16	H33	1.086883
C17	H34	1.095938
C17	H35	1.096914
C17	C18	1.509692
C18	H37	1.090489
C18	H36	1.090980
C18	H38	1.090824

Solvation input


CPCM Dielectric	-0.02337882Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04888444	Eh
Nuclear Repulsion	1569.04809801	Eh
Electronic Energy	-2780.09698246	Eh
One Electron Energy	-4773.83132240	Eh
Two Electron Energy	1993.73433995	Eh
Potential Energy	-2417.98613437	Eh
Kinetic Energy	1206.93724993	Eh
Virial Ratio	2.00340667
Dispersion correction	-0.022240015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21629	16.59062	0.37433
y	17.54992	-16.23010	1.31981
z	2.14640	-2.39741	-0.25101
μ [Debye]			3.54491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04888444	Eh
Final Single Point Energy	-1211.07112446
CPCM Dielectric	-0.02337882	Eh
Nuclear Repulsion	1569.04809801	Eh
Dispersion correction	-0.022240015	Eh

Report data

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