acetochlor_CONF39_gas

Title:	acetochlor_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369176
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_CONF39_gas
Cl	0.502173	-1.313648	-2.546116
O	-2.361898	0.458133	1.244820
O	-1.218734	-2.664146	0.057657
N	-0.329985	-0.675090	0.692587
C	0.752281	0.253815	0.647288
C	0.696015	1.380177	-0.178905
C	1.839517	0.019522	1.500244
C	-0.491655	1.673271	-1.059872
C	-1.378953	-0.421064	1.669723
C	1.773467	2.263430	-0.138650
C	2.891782	0.923620	1.505595
C	2.858207	2.041024	0.688114
C	1.874094	-1.188142	2.393119
C	-0.337403	-1.839487	-0.024245
C	-0.152142	2.341797	-2.385774
C	0.836347	-2.074298	-0.965005
C	-3.320425	-0.088608	0.361351
C	-4.383345	0.955079	0.106894
H	-1.028141	0.749783	-1.266352
H	-1.190399	2.300014	-0.499231
H	-0.910129	0.048307	2.535532
H	-1.799228	-1.385419	1.971027
H	1.763980	3.144777	-0.765517
H	3.739638	0.753113	2.157230
H	3.680720	2.744104	0.699168
H	2.785479	-1.201188	2.988663
H	1.032576	-1.210840	3.087190
H	1.842242	-2.125459	1.833950
H	0.590891	1.767291	-2.938310
H	0.228542	3.355885	-2.263546
H	-1.045870	2.413184	-3.005498
H	0.925052	-3.144896	-1.130232
H	1.782204	-1.675995	-0.606223
H	-2.860114	-0.389586	-0.586768
H	-3.764394	-0.993526	0.795722
H	-4.881310	1.249202	1.030545
H	-3.957165	1.848773	-0.349522
H	-5.138209	0.560351	-0.572902

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	1.786105
O2	C9	1.385536
O2	C17	1.413583
O3	C14	1.209758
N4	C9	1.455904
N4	C14	1.367378
N4	C5	1.426960
C5	C6	1.398017
C5	C7	1.401610
C6	C10	1.393793
C6	C8	1.507504
C7	C13	1.502289
C7	C11	1.387330
C8	C15	1.523224
C8	H19	1.087787
C8	H20	1.093329
C9	H21	1.090748
C9	H22	1.094256
C10	C12	1.381906
C10	H23	1.081584
C11	C12	1.384917
C11	H24	1.082848
C12	H25	1.082114
C13	H26	1.088791
C13	H27	1.091056
C13	H28	1.091901
C14	C16	1.522450
C15	H30	1.090062
C15	H31	1.089910
C15	H29	1.089702
C16	H32	1.086899
C16	H33	1.087205
C17	H34	1.096086
C17	H35	1.097572
C17	C18	1.511235
C18	H38	1.089841
C18	H37	1.090245
C18	H36	1.089775

Total SCF energy

	Value	Units
Total Energy	-1211.02737236	Eh
Nuclear Repulsion	1573.51631506	Eh
Electronic Energy	-2784.54368742	Eh
One Electron Energy	-4782.49147923	Eh
Two Electron Energy	1997.94779181	Eh
Potential Energy	-2418.01528329	Eh
Kinetic Energy	1206.98791093	Eh
Virial Ratio	2.00334673
Dispersion correction	-0.022104970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72363	8.49114	0.76751
y	10.47512	-9.97789	0.49723
z	6.82255	-6.25967	0.56288
μ [Debye]			2.72949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02737236	Eh
Final Single Point Energy	-1211.04947733
Nuclear Repulsion	1573.51631506	Eh
Dispersion correction	-0.022104970	Eh

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