acetochlor_CONF27_water

Title:	acetochlor_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369117
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_CONF27_water
Cl	1.891023	-2.467109	-1.076215
O	-2.386515	0.468570	1.359498
O	-1.471063	-2.401161	-0.537002
N	-0.481300	-0.590587	0.402931
C	0.580665	0.365484	0.423765
C	0.483780	1.551090	-0.315332
C	1.676297	0.106942	1.258054
C	-0.680855	1.865953	-1.220158
C	-1.420054	-0.529155	1.513038
C	1.519944	2.475918	-0.204306
C	2.693133	1.053015	1.328447
C	2.615452	2.231231	0.605429
C	1.772023	-1.123649	2.111154
C	-0.591923	-1.552975	-0.544259
C	-0.262438	2.243631	-2.637449
C	0.450207	-1.567430	-1.645721
C	-3.462872	0.127592	0.496766
C	-4.437968	1.278602	0.461422
H	-1.364628	1.021184	-1.276318
H	-1.253552	2.688461	-0.782585
H	-0.860519	-0.279722	2.414057
H	-1.870529	-1.514326	1.653494
H	1.465760	3.405249	-0.757426
H	3.549961	0.861715	1.963010
H	3.410033	2.962849	0.675347
H	1.130976	-1.935490	1.777657
H	2.795353	-1.496734	2.132100
H	1.495353	-0.892749	3.142147
H	-1.143365	2.429519	-3.252471
H	0.308220	1.442062	-3.108822
H	0.346862	3.146860	-2.664111
H	0.775403	-0.580997	-1.963851
H	0.046622	-2.102355	-2.501169
H	-3.104785	-0.079041	-0.517398
H	-3.955735	-0.782559	0.859228
H	-5.281325	1.021784	-0.179196
H	-4.829869	1.506104	1.453282
H	-3.975325	2.179984	0.056859

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	1.791566
O2	C17	1.420956
O2	C9	1.397525
O3	C14	1.221622
N4	C14	1.354842
N4	C9	1.455119
N4	C5	1.429082
C5	C7	1.401175
C5	C6	1.400469
C6	C10	1.393294
C6	C8	1.508053
C7	C13	1.500432
C7	C11	1.390671
C8	H20	1.093605
C8	C15	1.525263
C8	H19	1.088271
C9	H21	1.089556
C9	H22	1.092345
C10	C12	1.384081
C10	H23	1.082836
C11	H24	1.083245
C11	C12	1.384551
C12	H25	1.082364
C13	H27	1.089420
C13	H28	1.092157
C13	H26	1.086852
C14	C16	1.516398
C15	H29	1.090339
C15	H31	1.089853
C15	H30	1.091034
C16	H33	1.086654
C16	H32	1.086282
C17	H35	1.096662
C17	H34	1.095195
C17	C18	1.508935
C18	H38	1.090963
C18	H37	1.090472
C18	H36	1.089770

Solvation input


CPCM Dielectric	-0.03008943Eh
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	-1211.03919532	Eh
Nuclear Repulsion	1566.34996427	Eh
Electronic Energy	-2777.38915960	Eh
One Electron Energy	-4768.40972995	Eh
Two Electron Energy	1991.02057035	Eh
Potential Energy	-2417.97846741	Eh
Kinetic Energy	1206.93927209	Eh
Virial Ratio	2.00339696
Dispersion correction	-0.021821340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.98364	14.32578	0.34213
y	16.19861	-14.71272	1.48589
z	0.67876	-0.84078	-0.16201
μ [Debye]			3.89746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03919532	Eh
Final Single Point Energy	-1211.06101666
CPCM Dielectric	-0.03008943	Eh
Nuclear Repulsion	1566.34996427	Eh
Dispersion correction	-0.021821340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License