dimethachlor_CONF44_gas

Title:	dimethachlor_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368343
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_CONF44_gas
Cl	-1.681601	2.247687	1.691139
O	3.707964	-1.214067	-0.764984
O	1.486191	2.405796	0.156718
N	0.533853	0.356022	0.166890
C	-0.612569	-0.472232	0.006889
C	1.828012	-0.295738	0.311391
C	-1.189669	-0.642637	-1.255797
C	-1.116880	-1.144030	1.129459
C	2.518213	-0.526821	-1.023579
C	0.489986	1.717845	0.136450
C	-2.294157	-1.482415	-1.374135
C	-2.216313	-1.975342	0.966765
C	-0.691359	0.056834	-2.489637
C	-0.489708	-0.996470	2.483993
C	-2.805786	-2.144194	-0.275173
C	-0.885397	2.367743	0.097678
C	4.453837	-1.475272	-1.917384
H	1.674767	-1.257736	0.800904
H	2.465704	0.307548	0.956721
H	2.709706	0.437557	-1.515716
H	1.863380	-1.111609	-1.688058
H	-2.751522	-1.617763	-2.346951
H	-2.619870	-2.491849	1.828752
H	-1.405341	0.811185	-2.828332
H	0.264259	0.555194	-2.349815
H	-0.572147	-0.651390	-3.310096
H	0.367753	-1.663144	2.600662
H	-0.142940	0.017547	2.670819
H	-1.202224	-1.253498	3.266483
H	-3.664808	-2.792998	-0.384146
H	-0.750528	3.422494	-0.125864
H	-1.555889	1.924344	-0.634327
H	3.904676	-2.097346	-2.636568
H	5.353552	-2.012305	-1.619579
H	4.757326	-0.555520	-2.433794

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	1.785349
O2	C9	1.398101
O2	C17	1.397348
O3	C10	1.210831
N4	C6	1.456200
N4	C10	1.362869
N4	C5	1.423337
C5	C7	1.398735
C5	C8	1.402072
C6	C9	1.520500
C6	H19	1.089521
C6	H18	1.090205
C7	C13	1.503308
C7	C11	1.392525
C8	C14	1.499960
C8	C12	1.387913
C9	H20	1.099497
C9	H21	1.101052
C10	C16	1.521693
C11	H22	1.083454
C11	C15	1.381099
C12	H23	1.082894
C12	C15	1.385063
C13	H26	1.090388
C13	H24	1.092488
C13	H25	1.086793
C14	H27	1.092385
C14	H28	1.087834
C14	H29	1.089051
C15	H30	1.082008
C16	H31	1.086582
C16	H32	1.087195
C17	H34	1.089302
C17	H35	1.097601
C17	H33	1.098080

Total SCF energy

	Value	Units
Total Energy	-1171.70185868	Eh
Nuclear Repulsion	1405.35449045	Eh
Electronic Energy	-2577.05634913	Eh
One Electron Energy	-4394.21176765	Eh
Two Electron Energy	1817.15541852	Eh
Potential Energy	-2339.57236613	Eh
Kinetic Energy	1167.87050746	Eh
Virial Ratio	2.00328063
Dispersion correction	-0.018690854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27867	-10.93887	-0.66020
y	-12.97924	11.94323	-1.03600
z	-11.68382	10.70873	-0.97509
μ [Debye]			3.98663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70185868	Eh
Final Single Point Energy	-1171.72054953
Nuclear Repulsion	1405.35449045	Eh
Dispersion correction	-0.018690854	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License