acetochlor_CONF36_gas

Title:	acetochlor_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369178
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_CONF36_gas
Cl	1.280401	-1.478658	-2.502252
O	-2.512800	0.357446	1.380098
O	-1.664848	-2.066504	-0.926721
N	-0.699828	-0.197453	-0.078527
C	0.475773	0.494774	0.338606
C	1.018749	1.483255	-0.490284
C	1.033715	0.195952	1.587441
C	0.381676	1.845645	-1.808801
C	-1.975986	0.476296	0.106647
C	2.152486	2.158092	-0.045746
C	2.171445	0.886223	1.985939
C	2.726682	1.862178	1.176522
C	0.424759	-0.830097	2.498604
C	-0.668434	-1.446001	-0.633516
C	1.358468	2.266666	-2.899217
C	0.704627	-2.042061	-0.907968
C	-3.170347	-0.862346	1.662366
C	-3.872390	-0.723868	2.994126
H	-0.203157	1.003758	-2.176911
H	-0.336241	2.656006	-1.640303
H	-2.664842	0.113095	-0.662015
H	-1.806157	1.541490	-0.049711
H	2.597328	2.925372	-0.664730
H	2.619387	0.661770	2.945906
H	3.610019	2.396191	1.501448
H	-0.539862	-0.489448	2.873074
H	0.256814	-1.791186	2.010138
H	1.070175	-1.013789	3.356127
H	2.120216	1.503649	-3.056574
H	1.862613	3.206097	-2.673719
H	0.828541	2.409137	-3.840519
H	0.602101	-3.122669	-0.959951
H	1.463268	-1.777174	-0.176099
H	-3.891469	-1.099364	0.870553
H	-2.460508	-1.696132	1.699070
H	-3.164057	-0.515809	3.796674
H	-4.606242	0.081312	2.974033
H	-4.392351	-1.649698	3.239386

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	1.786247
O2	C9	1.387073
O2	C17	1.414191
O3	C14	1.209890
N4	C9	1.454925
N4	C14	1.366701
N4	C5	1.426610
C5	C6	1.399634
C5	C7	1.400065
C6	C10	1.392257
C6	C8	1.508534
C7	C13	1.501273
C7	C11	1.389138
C8	H19	1.089178
C8	H20	1.095665
C8	C15	1.523282
C9	H22	1.089921
C9	H21	1.094202
C10	H23	1.081547
C10	C12	1.382463
C11	H24	1.082852
C11	C12	1.384172
C12	H25	1.082142
C13	H28	1.088876
C13	H26	1.089387
C13	H27	1.091099
C14	C16	1.521811
C15	H30	1.089744
C15	H31	1.089573
C15	H29	1.089595
C16	H32	1.086705
C16	H33	1.086892
C17	H35	1.095636
C17	H34	1.096888
C17	C18	1.511828
C18	H36	1.090462
C18	H38	1.089804
C18	H37	1.089613

Total SCF energy

	Value	Units
Total Energy	-1211.02775293	Eh
Nuclear Repulsion	1560.94891344	Eh
Electronic Energy	-2771.97666637	Eh
One Electron Energy	-4757.30402774	Eh
Two Electron Energy	1985.32736137	Eh
Potential Energy	-2418.01366688	Eh
Kinetic Energy	1206.98591395	Eh
Virial Ratio	2.00334870
Dispersion correction	-0.021619941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04905	8.57617	0.52713
y	7.48223	-7.00375	0.47848
z	12.55803	-11.84287	0.71516
μ [Debye]			2.56489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02775293	Eh
Final Single Point Energy	-1211.04937287
Nuclear Repulsion	1560.94891344	Eh
Dispersion correction	-0.021619941	Eh

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