dimethachlor_CONF121_water

Title:	dimethachlor_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368306
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF121_water
Cl	-0.413852	3.378043	1.477516
O	3.190356	-0.628355	-0.066413
O	1.485855	2.036701	-0.233777
N	0.378389	0.102672	-0.616861
C	-0.729398	-0.752687	-0.338941
C	1.357838	-0.374104	-1.588947
C	-1.800084	-0.759794	-1.245617
C	-0.717002	-1.584965	0.783209
C	2.398644	-1.306804	-1.012249
C	0.526083	1.311888	-0.034372
C	-2.850111	-1.640835	-1.025264
C	-1.790193	-2.457370	0.966403
C	-1.829941	0.175785	-2.415982
C	0.366832	-1.554407	1.819817
C	-2.840922	-2.494211	0.069282
C	-0.611426	1.711121	0.894668
C	4.106511	-1.487590	0.571926
H	1.831693	0.480974	-2.069919
H	0.826551	-0.918443	-2.370685
H	3.013593	-1.680009	-1.842564
H	1.912618	-2.182972	-0.561327
H	-3.683682	-1.656192	-1.716443
H	-1.792420	-3.113626	1.828395
H	-2.807674	0.158161	-2.894603
H	-1.621954	1.205135	-2.119712
H	-1.092685	-0.093377	-3.175168
H	0.710242	-2.562987	2.050471
H	1.231510	-0.965592	1.527962
H	-0.015045	-1.129913	2.750712
H	-3.662606	-3.180851	0.226377
H	-1.573067	1.645802	0.387236
H	-0.647782	1.059186	1.766759
H	3.602447	-2.306889	1.097302
H	4.665197	-0.902860	1.302029
H	4.817751	-1.926662	-0.136986

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	1.776901
O2	C17	1.408936
O2	C9	1.407731
O3	C10	1.219130
N4	C6	1.459996
N4	C10	1.350300
N4	C5	1.426909
C5	C7	1.403025
C5	C8	1.397162
C6	H18	1.089510
C6	H19	1.090727
C6	C9	1.511882
C7	C11	1.388289
C7	C13	1.498651
C8	C12	1.395131
C8	C14	1.500062
C9	H20	1.098575
C9	H21	1.098737
C10	C16	1.521982
C11	C15	1.387936
C11	H22	1.082961
C12	H23	1.083378
C12	C15	1.382105
C13	H25	1.091144
C13	H24	1.088738
C13	H26	1.091951
C14	H29	1.092058
C14	H28	1.086071
C14	H27	1.090122
C15	H30	1.082274
C16	H31	1.089269
C16	H32	1.089442
C17	H33	1.096062
C17	H35	1.095994
C17	H34	1.089536

Solvation input


CPCM Dielectric	-0.04203363Eh
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	-1171.71888322	Eh
Nuclear Repulsion	1403.68061664	Eh
Electronic Energy	-2575.39949986	Eh
One Electron Energy	-4391.53003751	Eh
Two Electron Energy	1816.13053764	Eh
Potential Energy	-2339.53993314	Eh
Kinetic Energy	1167.82104992	Eh
Virial Ratio	2.00333770
Dispersion correction	-0.018760887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87958	-6.23228	-1.35271
y	-20.90761	17.62098	-3.28663
z	-5.95623	5.39967	-0.55656
μ [Debye]			9.14395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71888322	Eh
Final Single Point Energy	-1171.73764411
CPCM Dielectric	-0.04203363	Eh
Nuclear Repulsion	1403.68061664	Eh
Dispersion correction	-0.018760887	Eh

Report data

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