acetochlor_CONF101_gas

Title:	acetochlor_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266151
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF101_gas
Cl	2.059050	-2.525222	-0.846363
O	-2.460635	0.388812	0.531384
O	-1.464273	-2.317511	-0.966004
N	-0.428797	-0.665691	0.188358
C	0.625691	0.288988	0.287217
C	0.697451	1.359992	-0.608890
C	1.564772	0.135588	1.316121
C	-0.316331	1.604465	-1.697643
C	-1.550236	-0.522911	1.071123
C	1.756381	2.255513	-0.479690
C	2.590690	1.064625	1.422157
C	2.694300	2.114305	0.524804
C	1.476250	-0.989282	2.304781
C	-0.502005	-1.605116	-0.807155
C	-1.143777	2.861553	-1.443289
C	0.709419	-1.745551	-1.716549
C	-3.630770	0.509815	1.300317
C	-4.546644	1.523668	0.653676
H	0.208408	1.704484	-2.652408
H	-0.998942	0.763821	-1.806177
H	-1.181528	-0.168135	2.041904
H	-2.013198	-1.503845	1.220222
H	1.839527	3.079060	-1.179011
H	3.326364	0.953679	2.209129
H	3.510005	2.820283	0.609189
H	1.148430	-1.919237	1.845093
H	2.445467	-1.171548	2.766343
H	0.778010	-0.756313	3.112210
H	-1.861098	3.016867	-2.249359
H	-0.518831	3.752294	-1.377693
H	-1.698065	2.766635	-0.511987
H	1.074737	-0.797246	-2.103257
H	0.431243	-2.392398	-2.543857
H	-4.140544	-0.461081	1.378087
H	-3.390664	0.823450	2.327196
H	-5.468932	1.612613	1.227252
H	-4.081197	2.508235	0.611223
H	-4.807730	1.224349	-0.360941

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	1.785109
O2	C17	1.405388
O2	C9	1.396919
O3	C14	1.207766
N4	C9	1.434324
N4	C5	1.425879
N4	C14	1.370739
C5	C7	1.401445
C5	C6	1.398287
C6	C8	1.507615
C6	C10	1.392833
C7	C13	1.500206
C7	C11	1.388114
C8	C15	1.526314
C8	H19	1.094043
C8	H20	1.088310
C9	H21	1.097373
C9	H22	1.094895
C10	C12	1.381535
C10	H23	1.083602
C11	C12	1.384849
C11	H24	1.082982
C12	H25	1.082082
C13	H28	1.092591
C13	H27	1.088872
C13	H26	1.087932
C14	C16	1.521272
C15	H29	1.090147
C15	H30	1.090083
C15	H31	1.087919
C16	H32	1.087328
C16	H33	1.086385
C17	C18	1.511578
C17	H35	1.100226
C17	H34	1.099344
C18	H37	1.089869
C18	H36	1.089732
C18	H38	1.089590

Total SCF energy

	Value	Units
Total Energy	-1211.02689902	Eh
Nuclear Repulsion	1560.16570482	Eh
Electronic Energy	-2771.19260384	Eh
One Electron Energy	-4755.90822523	Eh
Two Electron Energy	1984.71562139	Eh
Potential Energy	-2418.02214842	Eh
Kinetic Energy	1206.99524940	Eh
Virial Ratio	2.00334024
Dispersion correction	-0.020917292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.86840	16.97135	0.10296
y	18.70914	-17.60788	1.10126
z	5.68177	-5.14174	0.54003
μ [Debye]			3.12859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02689902	Eh
Nuclear Repulsion	1560.16570482	Eh
Dispersion correction	-0.020917292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License