acetochlor_CONF34_gas

Title:	acetochlor_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369179
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF34_gas
Cl	0.463387	-1.237428	-2.581370
O	-2.378395	0.762485	1.103451
O	-1.406568	-2.441300	-0.016514
N	-0.406644	-0.508404	0.627124
C	0.751518	0.326458	0.629375
C	0.825790	1.451342	-0.196627
C	1.780276	0.000661	1.524168
C	-0.296656	1.842284	-1.123279
C	-1.468353	-0.175231	1.568416
C	1.973506	2.238484	-0.113445
C	2.905657	0.810982	1.572178
C	3.001038	1.925746	0.755884
C	1.681056	-1.206937	2.411846
C	-0.469705	-1.677168	-0.077524
C	0.149850	2.478536	-2.433662
C	0.710358	-1.998628	-0.984278
C	-3.339534	0.307868	0.168624
C	-4.359077	-0.655363	0.748472
H	-0.901416	0.967775	-1.352027
H	-0.961786	2.526108	-0.589194
H	-0.996698	0.279550	2.440205
H	-1.945382	-1.107721	1.877881
H	2.065064	3.115583	-0.739558
H	3.709912	0.567916	2.255316
H	3.880475	2.554689	0.800418
H	1.595535	-2.138068	1.847819
H	2.564997	-1.295271	3.041438
H	0.815078	-1.163403	3.074328
H	0.614840	3.454298	-2.293769
H	-0.710601	2.629692	-3.084913
H	0.858317	1.839708	-2.960542
H	0.735122	-3.074592	-1.135772
H	1.670462	-1.656158	-0.606510
H	-3.841953	1.213115	-0.175939
H	-2.860519	-0.141331	-0.708465
H	-5.135117	-0.848391	0.007364
H	-3.919472	-1.618458	1.003969
H	-4.838268	-0.238103	1.634182

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	1.786371
O2	C17	1.415756
O2	C9	1.386968
O3	C14	1.210509
N4	C14	1.366205
N4	C9	1.457484
N4	C5	1.427704
C5	C7	1.401835
C5	C6	1.397555
C6	C10	1.394189
C6	C8	1.507118
C7	C13	1.502035
C7	C11	1.387591
C8	H20	1.093279
C8	C15	1.523577
C8	H19	1.087578
C9	H22	1.092183
C9	H21	1.090550
C10	C12	1.381796
C10	H23	1.081528
C11	H24	1.082860
C11	C12	1.384966
C12	H25	1.082110
C13	H27	1.088825
C13	H28	1.091190
C13	H26	1.091991
C14	C16	1.522527
C15	H30	1.089657
C15	H31	1.089784
C15	H29	1.089907
C16	H32	1.086859
C16	H33	1.087104
C17	H35	1.095683
C17	H34	1.091156
C17	C18	1.517730
C18	H38	1.090051
C18	H37	1.089074
C18	H36	1.090293

Total SCF energy

	Value	Units
Total Energy	-1211.02586310	Eh
Nuclear Repulsion	1575.13468167	Eh
Electronic Energy	-2786.16054477	Eh
One Electron Energy	-4785.77350666	Eh
Two Electron Energy	1999.61296189	Eh
Potential Energy	-2418.00778660	Eh
Kinetic Energy	1206.98192350	Eh
Virial Ratio	2.00335046
Dispersion correction	-0.022287176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08081	7.87114	0.79033
y	7.38638	-7.00166	0.38472
z	8.03912	-7.46495	0.57417
μ [Debye]			2.66866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0258631	Eh
Final Single Point Energy	-1211.04815027
Nuclear Repulsion	1575.13468167	Eh
Dispersion correction	-0.022287176	Eh

Report data

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