alachlor_CONF63_gas

Title:	alachlor_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369086
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_CONF63_gas
Cl	-1.702367	2.353298	-1.087318
O	2.779433	-0.211268	1.116732
O	1.635065	2.334906	-0.648611
N	0.726031	0.491373	0.308010
C	-0.119280	-0.653156	0.204791
C	0.259682	-1.724050	-0.613980
C	-1.291975	-0.694559	0.973146
C	1.515344	-1.735671	-1.450262
C	-1.680770	0.437697	1.891250
C	-0.570695	-2.840058	-0.659734
C	-2.085469	-1.833202	0.898026
C	-1.731099	-2.897985	0.088088
C	1.641240	0.542029	1.411907
C	0.798530	1.464800	-0.653159
C	1.242584	-1.732524	-2.953346
C	-3.171453	0.756123	1.909717
C	-0.290822	1.452468	-1.713730
C	3.724163	-0.189268	2.148383
H	2.170645	-0.907378	-1.193464
H	2.078522	-2.637686	-1.197750
H	-1.140296	1.340558	1.611441
H	-1.353016	0.193847	2.907653
H	-0.290248	-3.681701	-1.282065
H	-2.994476	-1.892788	1.481736
H	1.132084	0.137581	2.297425
H	1.897320	1.587781	1.613209
H	-2.359704	-3.777854	0.046087
H	0.616858	-2.571752	-3.257501
H	2.177214	-1.799381	-3.510188
H	0.739659	-0.820211	-3.275078
H	-3.768824	-0.050385	2.333924
H	-3.538081	0.954391	0.903602
H	-3.357182	1.643378	2.514429
H	-0.638672	0.462506	-1.992751
H	0.074174	1.979400	-2.591206
H	3.335118	-0.621674	3.079491
H	4.075421	0.826520	2.368762
H	4.578085	-0.783267	1.827788

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	1.787833
O2	C13	1.396448
O2	C18	1.399036
O3	C14	1.207019
N4	C14	1.369913
N4	C13	1.434839
N4	C5	1.426587
C5	C6	1.400290
C5	C7	1.402604
C6	C8	1.508705
C6	C10	1.391795
C7	C11	1.389886
C7	C9	1.508668
C8	H19	1.086938
C8	H20	1.092961
C8	C15	1.527635
C9	H22	1.095427
C9	H21	1.088836
C9	C16	1.524425
C10	H23	1.083656
C10	C12	1.381713
C11	H24	1.081925
C11	C12	1.383958
C12	H27	1.082163
C13	H26	1.095307
C13	H25	1.098617
C14	C17	1.520411
C15	H29	1.089989
C15	H30	1.090303
C15	H28	1.090113
C16	H32	1.089033
C16	H33	1.089676
C16	H31	1.089614
C17	H35	1.086666
C17	H34	1.085761
C18	H37	1.097167
C18	H36	1.097858
C18	H38	1.088485

Total SCF energy

	Value	Units
Total Energy	-1211.01852769	Eh
Nuclear Repulsion	1566.83857543	Eh
Electronic Energy	-2777.85710312	Eh
One Electron Energy	-4769.16133727	Eh
Two Electron Energy	1991.30423414	Eh
Potential Energy	-2418.00985113	Eh
Kinetic Energy	1206.99132344	Eh
Virial Ratio	2.00333656
Dispersion correction	-0.021167611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39753	-5.53704	-0.13951
y	-12.76358	11.52944	-1.23413
z	6.13777	-5.60093	0.53684
μ [Debye]			3.43918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01852769	Eh
Final Single Point Energy	-1211.0396953
Nuclear Repulsion	1566.83857543	Eh
Dispersion correction	-0.021167611	Eh

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