acetochlor_CONF86_gas

Title:	acetochlor_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369161
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_CONF86_gas
Cl	0.575329	-2.968916	-2.114560
O	-2.335416	0.957557	1.247025
O	-1.373181	-2.140607	-0.157434
N	-0.374899	-0.269104	0.647348
C	0.751009	0.605779	0.646015
C	0.797105	1.714041	-0.203748
C	1.785842	0.334942	1.552852
C	-0.293733	2.021881	-1.197363
C	-1.419543	-0.013650	1.627711
C	1.900954	2.560120	-0.113699
C	2.869296	1.199823	1.605973
C	2.924349	2.311252	0.780173
C	1.734226	-0.870107	2.447715
C	-0.452612	-1.362701	-0.173554
C	0.217220	2.287490	-2.611066
C	0.732670	-1.516171	-1.124136
C	-3.338123	0.564753	0.328432
C	-4.348701	-0.415075	0.895511
H	-1.012908	1.206129	-1.229349
H	-0.856238	2.889439	-0.842330
H	-0.937450	0.374203	2.525462
H	-1.889606	-0.968553	1.871234
H	1.956578	3.432971	-0.751714
H	3.675714	1.002025	2.301007
H	3.770390	2.983594	0.834368
H	2.650337	-0.958098	3.028613
H	0.906953	-0.822046	3.156922
H	1.612837	-1.798887	1.888881
H	-0.618122	2.456797	-3.290094
H	0.789058	1.442117	-2.996507
H	0.859176	3.166060	-2.666028
H	1.672355	-1.570708	-0.574214
H	0.803679	-0.653132	-1.786252
H	-3.840027	1.492863	0.049738
H	-2.901718	0.153071	-0.589011
H	-5.155699	-0.558733	0.176330
H	-3.913839	-1.396284	1.082025
H	-4.786961	-0.039840	1.820481

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	1.765266
O2	C17	1.415461
O2	C9	1.388160
O3	C14	1.205340
N4	C14	1.369625
N4	C9	1.455215
N4	C5	1.425865
C5	C7	1.402350
C5	C6	1.397307
C6	C10	1.393715
C6	C8	1.507303
C7	C13	1.501861
C7	C11	1.387340
C8	H20	1.093214
C8	C15	1.526492
C8	H19	1.087974
C9	H22	1.091834
C9	H21	1.090321
C10	C12	1.381405
C10	H23	1.082602
C11	H24	1.082823
C11	C12	1.385731
C12	H25	1.082020
C13	H26	1.088322
C13	H27	1.090718
C13	H28	1.090717
C14	C16	1.527106
C15	H29	1.089743
C15	H31	1.089502
C15	H30	1.090972
C16	H33	1.090081
C16	H32	1.090136
C17	H35	1.096190
C17	H34	1.091314
C17	C18	1.517534
C18	H38	1.090157
C18	H37	1.089341
C18	H36	1.090461

Total SCF energy

	Value	Units
Total Energy	-1211.02539046	Eh
Nuclear Repulsion	1545.83521272	Eh
Electronic Energy	-2756.86060318	Eh
One Electron Energy	-4726.96447384	Eh
Two Electron Energy	1970.10387066	Eh
Potential Energy	-2418.01118302	Eh
Kinetic Energy	1206.98579256	Eh
Virial Ratio	2.00334685
Dispersion correction	-0.021135457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26857	7.97090	0.70233
y	15.25204	-14.01898	1.23306
z	6.02728	-5.54535	0.48193
μ [Debye]			3.80926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02539046	Eh
Final Single Point Energy	-1211.04652591
Nuclear Repulsion	1545.83521272	Eh
Dispersion correction	-0.021135457	Eh

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