acetochlor_CONF54_gas

Title:	acetochlor_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369170
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_CONF54_gas
Cl	0.838832	-3.244144	-1.775275
O	-2.217183	0.542423	1.594128
O	-1.485359	-1.768328	-0.921970
N	-0.502277	0.060769	-0.009421
C	0.700196	0.771010	0.280429
C	1.205254	1.676026	-0.658551
C	1.350106	0.553697	1.502488
C	0.526575	1.955036	-1.974375
C	-1.772248	0.705882	0.289357
C	2.382219	2.356463	-0.358511
C	2.522210	1.252174	1.761733
C	3.037772	2.148207	0.839350
C	0.807257	-0.399699	2.526106
C	-0.486459	-1.149914	-0.652025
C	-0.133408	3.332904	-2.013299
C	0.908102	-1.648553	-1.022250
C	-2.773732	-0.716694	1.930098
C	-4.091070	-1.016440	1.239784
H	1.271056	1.897997	-2.772820
H	-0.218147	1.192094	-2.202238
H	-2.501566	0.365577	-0.449427
H	-1.627064	1.778516	0.161408
H	2.790332	3.052103	-1.082322
H	3.038506	1.089370	2.699548
H	3.955085	2.679813	1.055630
H	1.540437	-0.580801	3.310358
H	-0.090665	0.003109	2.992490
H	0.536882	-1.366166	2.099464
H	-0.599723	3.510622	-2.982223
H	0.592693	4.127519	-1.842067
H	-0.905527	3.429086	-1.250178
H	1.550553	-1.708437	-0.144131
H	1.385852	-0.958317	-1.718266
H	-2.062703	-1.528230	1.742678
H	-2.925595	-0.672494	3.009948
H	-4.520092	-1.925844	1.661215
H	-4.807799	-0.208689	1.388709
H	-3.967586	-1.190312	0.172129

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	1.765717
O2	C9	1.388205
O2	C17	1.417039
O3	C14	1.205449
N4	C9	1.455426
N4	C14	1.370746
N4	C5	1.426323
C5	C7	1.401084
C5	C6	1.398507
C6	C8	1.506600
C6	C10	1.392216
C7	C13	1.500481
C7	C11	1.388851
C8	H19	1.093170
C8	H20	1.090235
C8	C15	1.528271
C9	H21	1.092481
C9	H22	1.089951
C10	C12	1.381301
C10	H23	1.083685
C11	H24	1.082850
C11	C12	1.385449
C12	H25	1.082056
C13	H28	1.090497
C13	H26	1.088762
C13	H27	1.089051
C14	C16	1.526600
C15	H29	1.089884
C15	H31	1.089850
C15	H30	1.089934
C16	H33	1.090463
C16	H32	1.089689
C17	H34	1.095116
C17	H35	1.091372
C17	C18	1.517155
C18	H37	1.090110
C18	H38	1.088746
C18	H36	1.090266

Total SCF energy

	Value	Units
Total Energy	-1211.02637160	Eh
Nuclear Repulsion	1542.73949163	Eh
Electronic Energy	-2753.76586324	Eh
One Electron Energy	-4720.78690404	Eh
Two Electron Energy	1967.02104081	Eh
Potential Energy	-2418.01549494	Eh
Kinetic Energy	1206.98912334	Eh
Virial Ratio	2.00334489
Dispersion correction	-0.021212437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67424	9.40527	0.73103
y	16.69727	-15.42645	1.27083
z	8.01652	-7.58782	0.42870
μ [Debye]			3.88254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0263716	Eh
Final Single Point Energy	-1211.04758404
Nuclear Repulsion	1542.73949163	Eh
Dispersion correction	-0.021212437	Eh

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