dimethachlor_CONF7_water

Title:	dimethachlor_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368291
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_CONF7_water
Cl	-1.904324	2.610798	0.354495
O	2.537324	-1.720281	-0.444461
O	1.564187	2.518699	0.143790
N	0.573630	0.554208	-0.362211
C	-0.443791	-0.416033	-0.122544
C	1.587006	0.260646	-1.373063
C	-1.456855	-0.568963	-1.078967
C	-0.401872	-1.209572	1.028816
C	2.834797	-0.397137	-0.824205
C	0.648580	1.722668	0.307522
C	-2.434467	-1.532969	-0.860813
C	-1.406001	-2.158632	1.212549
C	-1.501586	0.258689	-2.328341
C	0.652318	-1.073756	2.088750
C	-2.412358	-2.323499	0.277809
C	-0.468902	2.060979	1.276731
C	3.612629	-2.349167	0.211028
H	1.867466	1.184086	-1.877935
H	1.141051	-0.384964	-2.129522
H	3.228968	0.177149	0.024031
H	3.606025	-0.381995	-1.606559
H	-3.225411	-1.657931	-1.590235
H	-1.389942	-2.775001	2.103418
H	-1.098880	1.259681	-2.185064
H	-0.928005	-0.210248	-3.130972
H	-2.526238	0.357910	-2.684363
H	1.113668	-2.040445	2.294690
H	1.448038	-0.379006	1.832484
H	0.208509	-0.731227	3.025362
H	-3.182825	-3.066859	0.436561
H	-0.778657	1.234925	1.910003
H	-0.147886	2.886426	1.906074
H	3.298039	-3.355702	0.485000
H	3.905672	-1.817825	1.123589
H	4.496514	-2.427686	-0.432789

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	1.792556
O2	C17	1.407638
O2	C9	1.408334
O3	C10	1.224259
N4	C6	1.461140
N4	C10	1.348873
N4	C5	1.426167
C5	C7	1.401582
C5	C8	1.398961
C6	H19	1.089917
C6	H18	1.089172
C6	C9	1.513574
C7	C11	1.390188
C7	C13	1.499315
C8	C12	1.393825
C8	C14	1.501074
C9	H20	1.097579
C9	H21	1.098681
C10	C16	1.517428
C11	C15	1.386321
C11	H22	1.083173
C12	H23	1.083428
C12	C15	1.383356
C13	H24	1.088433
C13	H26	1.089270
C13	H25	1.092297
C14	H29	1.091574
C14	H27	1.090753
C14	H28	1.086978
C15	H30	1.082315
C16	H32	1.086502
C16	H31	1.085977
C17	H33	1.089560
C17	H35	1.096320
C17	H34	1.095886

Solvation input


CPCM Dielectric	-0.03099153Eh
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	-1171.71660952	Eh
Nuclear Repulsion	1432.89178576	Eh
Electronic Energy	-2604.60839528	Eh
One Electron Energy	-4450.27355609	Eh
Two Electron Energy	1845.66516081	Eh
Potential Energy	-2339.53778739	Eh
Kinetic Energy	1167.82117787	Eh
Virial Ratio	2.00333564
Dispersion correction	-0.019950572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.79293	-12.58397	0.20895
y	-15.35961	13.64317	-1.71644
z	-0.94567	1.33699	0.39133
μ [Debye]			4.50619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71660952	Eh
Final Single Point Energy	-1171.73656009
CPCM Dielectric	-0.03099153	Eh
Nuclear Repulsion	1432.89178576	Eh
Dispersion correction	-0.019950572	Eh

Report data

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