dimethachlor_CONF49_gas

Title:	dimethachlor_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368342
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_CONF49_gas
Cl	-2.036219	2.647674	0.160953
O	2.600084	-1.621608	-0.201509
O	1.350772	2.811685	0.314312
N	0.729188	0.683788	-0.113784
C	-0.220887	-0.367410	0.016199
C	1.904363	0.522250	-0.972528
C	-1.111536	-0.616742	-1.031634
C	-0.222028	-1.149703	1.177133
C	2.210267	-0.911179	-1.340171
C	0.553083	1.910639	0.450822
C	-2.017050	-1.664150	-0.897679
C	-1.149774	-2.180407	1.276643
C	-1.089478	0.201381	-2.288785
C	0.726887	-0.879681	2.307040
C	-2.039468	-2.439600	0.247657
C	-0.718589	2.137137	1.256048
C	2.614315	-3.007115	-0.390999
H	2.767778	0.953393	-0.464537
H	1.772591	1.093761	-1.896546
H	3.015995	-0.891453	-2.089702
H	1.347686	-1.388264	-1.826200
H	-2.716107	-1.866117	-1.699733
H	-1.169353	-2.790489	2.171272
H	-2.010637	0.064936	-2.853226
H	-0.981841	1.265072	-2.085354
H	-0.266457	-0.091649	-2.945102
H	0.736557	-1.714427	3.006497
H	1.742942	-0.725832	1.951869
H	0.442993	0.006588	2.879953
H	-2.753505	-3.247420	0.340686
H	-1.074505	1.264917	1.796503
H	-0.536023	2.952422	1.951073
H	3.325833	-3.314988	-1.168265
H	1.623773	-3.392910	-0.662687
H	2.916126	-3.468818	0.548007

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	1.787744
O2	C17	1.398477
O2	C9	1.397576
O3	C10	1.211126
N4	C6	1.464436
N4	C10	1.361968
N4	C5	1.422869
C5	C7	1.397632
C5	C8	1.399911
C6	H18	1.090607
C6	H19	1.094440
C6	C9	1.511111
C7	C11	1.391029
C7	C13	1.500080
C8	C12	1.390311
C8	C14	1.500014
C9	H20	1.100629
C9	H21	1.099036
C10	C16	1.522117
C11	H22	1.082941
C11	C15	1.383336
C12	H23	1.083026
C12	C15	1.384756
C13	H25	1.088305
C13	H24	1.088919
C13	H26	1.092695
C14	H29	1.092839
C14	H28	1.087283
C14	H27	1.089098
C15	H30	1.082163
C16	H32	1.086775
C16	H31	1.086064
C17	H35	1.089033
C17	H33	1.097810
C17	H34	1.097190

Total SCF energy

	Value	Units
Total Energy	-1171.70145316	Eh
Nuclear Repulsion	1444.76274314	Eh
Electronic Energy	-2616.46419630	Eh
One Electron Energy	-4473.19510103	Eh
Two Electron Energy	1856.73090473	Eh
Potential Energy	-2339.57525384	Eh
Kinetic Energy	1167.87380068	Eh
Virial Ratio	2.00327745
Dispersion correction	-0.020827621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.30536	-10.45925	-0.15390
y	-18.22214	16.43298	-1.78916
z	-3.10645	2.91535	-0.19111
μ [Debye]			4.59025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70145316	Eh
Final Single Point Energy	-1171.72228078
Nuclear Repulsion	1444.76274314	Eh
Dispersion correction	-0.020827621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License