dimethachlor_CONF66_gas

Title:	dimethachlor_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368338
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_CONF66_gas
Cl	-1.239560	2.773803	-0.218517
O	3.442179	-0.981977	-1.481082
O	1.674352	1.722663	1.354489
N	0.508325	0.034185	0.416365
C	-0.727559	-0.662020	0.282728
C	1.734782	-0.697238	0.109936
C	-1.308637	-0.793563	-0.980685
C	-1.295718	-1.260828	1.412579
C	2.664553	0.013200	-0.869656
C	0.609272	1.239104	1.039081
C	-2.501269	-1.500862	-1.087198
C	-2.491010	-1.954809	1.266329
C	-0.657351	-0.222752	-2.203314
C	-0.636513	-1.167634	2.759306
C	-3.093938	-2.070958	0.025550
C	-0.682903	2.002318	1.294136
C	4.456093	-0.461134	-2.289151
H	1.431748	-1.644148	-0.336265
H	2.275310	-0.932004	1.031261
H	3.292946	0.742609	-0.347763
H	2.074252	0.568719	-1.612821
H	-2.968272	-1.604283	-2.058622
H	-2.945600	-2.418295	2.133115
H	-0.346702	0.809433	-2.052557
H	0.229222	-0.795517	-2.484330
H	-1.339254	-0.246864	-3.051935
H	-1.088664	-1.869816	3.457878
H	0.429047	-1.391150	2.711757
H	-0.731427	-0.174522	3.205399
H	-4.023336	-2.615726	-0.075429
H	-1.500887	1.384862	1.656537
H	-0.473293	2.792361	2.010036
H	5.156902	0.166943	-1.724337
H	4.061489	0.142711	-3.117013
H	5.010778	-1.297953	-2.712246

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	1.786946
O2	C9	1.403183
O2	C17	1.397238
O3	C10	1.211490
N4	C10	1.360072
N4	C6	1.460505
N4	C5	1.424770
C5	C7	1.396842
C5	C8	1.399264
C6	C9	1.526040
C6	H18	1.089754
C6	H19	1.093675
C7	C13	1.498272
C7	C11	1.390679
C8	C14	1.502302
C8	C12	1.389864
C9	H20	1.095120
C9	H21	1.099705
C10	C16	1.522257
C11	H22	1.082798
C11	C15	1.383645
C12	H23	1.082954
C12	C15	1.384393
C13	H26	1.088913
C13	H25	1.092264
C13	H24	1.088410
C14	H29	1.092831
C14	H27	1.088808
C14	H28	1.089788
C15	H30	1.082012
C16	H32	1.086562
C16	H31	1.087053
C17	H35	1.089473
C17	H34	1.098042
C17	H33	1.097556

Total SCF energy

	Value	Units
Total Energy	-1171.70091100	Eh
Nuclear Repulsion	1403.68237313	Eh
Electronic Energy	-2575.38328413	Eh
One Electron Energy	-4390.95090552	Eh
Two Electron Energy	1815.56762139	Eh
Potential Energy	-2339.57023536	Eh
Kinetic Energy	1167.86932436	Eh
Virial Ratio	2.00328084
Dispersion correction	-0.018774077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36589	-10.00063	-0.63474
y	-12.28843	11.48066	-0.80776
z	-2.97445	2.94051	-0.03394
μ [Debye]			2.61266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.700911	Eh
Final Single Point Energy	-1171.71968508
Nuclear Repulsion	1403.68237313	Eh
Dispersion correction	-0.018774077	Eh

Report data

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