acetochlor_CONF123_gas

Title:	acetochlor_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369196
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_CONF123_gas
Cl	1.516128	-1.797033	-2.299217
O	-2.379729	-0.028469	1.287667
O	-1.408391	-2.491776	-0.632712
N	-0.573846	-0.451396	-0.108691
C	0.542308	0.360863	0.252291
C	1.034049	1.296318	-0.661134
C	1.106753	0.218837	1.528414
C	0.438905	1.501745	-2.028894
C	-1.888634	0.115337	-0.011731
C	2.115506	2.086246	-0.278928
C	2.187678	1.022801	1.865408
C	2.690692	1.952544	0.969392
C	0.582482	-0.782509	2.516145
C	-0.455927	-1.771859	-0.454791
C	-0.284294	2.840805	-2.163161
C	0.955439	-2.294274	-0.677272
C	-3.674037	0.497155	1.442624
C	-4.118717	0.294438	2.872815
H	1.243206	1.454059	-2.766718
H	-0.238403	0.687702	-2.282871
H	-2.542946	-0.378797	-0.738128
H	-1.821380	1.177599	-0.278695
H	2.514893	2.809494	-0.980098
H	2.637101	0.921907	2.845432
H	3.533317	2.571704	1.247984
H	0.761680	-1.812641	2.198153
H	1.073879	-0.661118	3.480128
H	-0.490064	-0.678843	2.663172
H	-1.111028	2.925799	-1.457143
H	-0.692414	2.959732	-3.166971
H	0.385395	3.680579	-1.976909
H	0.924360	-3.380146	-0.655597
H	1.685441	-1.932339	0.042109
H	-3.689974	1.568333	1.191469
H	-4.375691	0.002071	0.756230
H	-3.452346	0.803921	3.568441
H	-5.122297	0.695133	3.013281
H	-4.139383	-0.764022	3.130006

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	1.786708
O2	C9	1.396528
O2	C17	1.405534
O3	C14	1.207114
N4	C9	1.435010
N4	C14	1.370151
N4	C5	1.426840
C5	C7	1.402590
C5	C6	1.396865
C6	C10	1.392701
C6	C8	1.505710
C7	C13	1.501055
C7	C11	1.388640
C8	H19	1.092501
C8	C15	1.527785
C8	H20	1.088998
C9	H21	1.095420
C9	H22	1.097357
C10	C12	1.380948
C10	H23	1.083622
C11	H24	1.082870
C11	C12	1.385745
C12	H25	1.082123
C13	H27	1.088793
C13	H26	1.092887
C13	H28	1.087529
C14	C16	1.521305
C15	H31	1.090135
C15	H30	1.090110
C15	H29	1.090493
C16	H32	1.086533
C16	H33	1.086926
C17	C18	1.511384
C17	H34	1.100343
C17	H35	1.099347
C18	H37	1.089706
C18	H36	1.089733
C18	H38	1.089455

Total SCF energy

	Value	Units
Total Energy	-1211.02689979	Eh
Nuclear Repulsion	1551.31493247	Eh
Electronic Energy	-2762.34183226	Eh
One Electron Energy	-4738.13245895	Eh
Two Electron Energy	1975.79062669	Eh
Potential Energy	-2418.02068721	Eh
Kinetic Energy	1206.99378741	Eh
Virial Ratio	2.00334145
Dispersion correction	-0.020391622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36374	13.57769	0.21394
y	14.85248	-13.69851	1.15397
z	12.35508	-11.75604	0.59904
μ [Debye]			3.34926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02689979	Eh
Final Single Point Energy	-1211.04729141
Nuclear Repulsion	1551.31493247	Eh
Dispersion correction	-0.020391622	Eh

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