alachlor_CONF47_gas

Title:	alachlor_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369092
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
alachlor_CONF47_gas
Cl	-0.523961	1.257266	-2.781777
O	1.731581	0.636638	2.275618
O	1.300275	2.744102	-0.213045
N	0.745476	0.581058	0.184343
C	-0.226376	-0.462623	0.150640
C	-0.037692	-1.525054	-0.746368
C	-1.323641	-0.423017	1.017245
C	1.167342	-1.584926	-1.652156
C	-1.550597	0.671939	2.028314
C	-0.981536	-2.543956	-0.764764
C	-2.255585	-1.454541	0.945719
C	-2.087226	-2.507268	0.067966
C	1.951406	0.353601	0.925198
C	0.527238	1.825706	-0.346803
C	0.909672	-2.201182	-3.021411
C	-1.424086	0.169182	3.464666
C	-0.736914	2.005317	-1.173066
C	2.894215	0.521440	3.046161
H	1.565401	-0.581179	-1.795395
H	1.959304	-2.151801	-1.150000
H	-2.552424	1.085665	1.878780
H	-0.852508	1.495545	1.891261
H	-0.862109	-3.375092	-1.446765
H	-3.122901	-1.428754	1.594829
H	2.746853	0.984360	0.513584
H	2.244371	-0.696677	0.794080
H	-2.819784	-3.302850	0.028947
H	0.077907	-1.706393	-3.521808
H	0.684775	-3.266274	-2.967781
H	1.791837	-2.092794	-3.651706
H	-1.598155	0.982022	4.170056
H	-0.425880	-0.225352	3.642987
H	-2.144503	-0.619262	3.683650
H	-0.891623	3.070239	-1.322803
H	-1.623429	1.566183	-0.722025
H	2.635624	0.771909	4.073397
H	3.680984	1.209243	2.712087
H	3.307014	-0.495817	3.033994

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	C17	1.786863
O2	C13	1.397164
O2	C18	1.399545
O3	C14	1.207861
N4	C13	1.433482
N4	C14	1.370727
N4	C5	1.426500
C5	C6	1.403205
C5	C7	1.398772
C6	C8	1.508689
C6	C10	1.389007
C7	C11	1.392005
C7	C9	1.507547
C8	H19	1.089255
C8	H20	1.095770
C8	C15	1.523491
C9	H21	1.094160
C9	C16	1.527048
C9	H22	1.088319
C10	H23	1.081746
C10	C12	1.384679
C11	H24	1.083626
C11	C12	1.380952
C12	H27	1.082180
C13	H25	1.095454
C13	H26	1.098228
C14	C17	1.520872
C15	H30	1.089603
C15	H28	1.089517
C15	H29	1.089897
C16	H32	1.088058
C16	H31	1.090222
C16	H33	1.090229
C17	H34	1.086469
C17	H35	1.087284
C18	H37	1.097125
C18	H36	1.088493
C18	H38	1.097890

Total SCF energy

	Value	Units
Total Energy	-1211.01984099	Eh
Nuclear Repulsion	1571.81239933	Eh
Electronic Energy	-2782.83224031	Eh
One Electron Energy	-4779.17606398	Eh
Two Electron Energy	1996.34382366	Eh
Potential Energy	-2418.00574756	Eh
Kinetic Energy	1206.98590657	Eh
Virial Ratio	2.00334216
Dispersion correction	-0.021298226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92434	-4.10125	-0.17691
y	-10.64594	9.58940	-1.05655
z	14.76727	-14.18245	0.58483
μ [Debye]			3.10225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01984099	Eh
Final Single Point Energy	-1211.04113921
Nuclear Repulsion	1571.81239933	Eh
Dispersion correction	-0.021298226	Eh

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