alachlor_CONF66_gas

Title:	alachlor_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369084
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_CONF66_gas
Cl	-1.734946	2.226154	-1.127870
O	2.775646	-0.190885	1.128931
O	1.660143	2.411142	-0.607720
N	0.741653	0.558517	0.322474
C	-0.104776	-0.584011	0.205327
C	0.268415	-1.645359	-0.628572
C	-1.272055	-0.632955	0.981370
C	1.524301	-1.644739	-1.465830
C	-1.647535	0.489738	1.916529
C	-0.563267	-2.760276	-0.680395
C	-2.067871	-1.769023	0.898084
C	-1.719019	-2.824691	0.074012
C	1.656137	0.589241	1.427466
C	0.830756	1.534071	-0.634786
C	1.259853	-1.803690	-2.961774
C	-3.141872	0.777409	1.999870
C	-0.217882	1.503819	-1.735191
C	3.719934	-0.196663	2.161261
H	2.113518	-0.747716	-1.292843
H	2.158366	-2.468547	-1.127957
H	-1.136904	1.403248	1.615765
H	-1.272125	0.252752	2.918244
H	-0.291007	-3.596117	-1.313435
H	-2.974272	-1.834068	1.485058
H	1.139553	0.195826	2.313607
H	1.935922	1.628707	1.628869
H	-2.349891	-3.702569	0.024231
H	0.629018	-1.003922	-3.351709
H	0.766058	-2.746662	-3.196068
H	2.197228	-1.780173	-3.517551
H	-3.318561	1.664699	2.607159
H	-3.703023	-0.037845	2.455889
H	-3.558211	0.960814	1.010064
H	-0.455122	0.506307	-2.094121
H	0.134474	2.118237	-2.559173
H	3.315695	-0.611399	3.093968
H	4.105538	0.807455	2.377692
H	4.553246	-0.821153	1.844254

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	1.786642
O2	C18	1.399078
O2	C13	1.396789
O3	C14	1.207422
N4	C13	1.434654
N4	C14	1.369668
N4	C5	1.426722
C5	C6	1.400399
C5	C7	1.402561
C6	C8	1.509388
C6	C10	1.391913
C7	C11	1.389572
C7	C9	1.508624
C8	H19	1.087084
C8	H20	1.093095
C8	C15	1.527431
C9	H22	1.095686
C9	H21	1.088900
C9	C16	1.524055
C10	H23	1.083280
C10	C12	1.381681
C11	H24	1.081819
C11	C12	1.383917
C12	H27	1.082196
C13	H26	1.095140
C13	H25	1.098581
C14	C17	1.520345
C15	H30	1.090006
C15	H28	1.090702
C15	H29	1.089919
C16	H33	1.089354
C16	H31	1.089634
C16	H32	1.089717
C17	H35	1.086559
C17	H34	1.086344
C18	H37	1.097172
C18	H36	1.097888
C18	H38	1.088527

Total SCF energy

	Value	Units
Total Energy	-1211.01849690	Eh
Nuclear Repulsion	1569.05654570	Eh
Electronic Energy	-2780.07504260	Eh
One Electron Energy	-4773.61765801	Eh
Two Electron Energy	1993.54261541	Eh
Potential Energy	-2418.00694657	Eh
Kinetic Energy	1206.98844967	Eh
Virial Ratio	2.00333893
Dispersion correction	-0.021126351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74297	-5.83780	-0.09483
y	-12.46000	11.26816	-1.19185
z	6.36510	-5.84719	0.51791
μ [Debye]			3.31187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0184969	Eh
Final Single Point Energy	-1211.03962325
Nuclear Repulsion	1569.0565457	Eh
Dispersion correction	-0.021126351	Eh

Report data

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