alachlor_CONF81_water

Title:	alachlor_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369037
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_CONF81_water
Cl	-0.923576	3.147689	-2.166624
O	1.786196	0.786389	2.038752
O	1.320258	2.325117	-0.537593
N	0.633261	0.269764	0.092085
C	-0.342949	-0.772370	0.029117
C	-0.206363	-1.759052	-0.956061
C	-1.398147	-0.795391	0.948081
C	0.924671	-1.769449	-1.949098
C	-1.573693	0.237832	2.027566
C	-1.148650	-2.781462	-1.002127
C	-2.320601	-1.835326	0.863975
C	-2.198137	-2.822418	-0.098932
C	1.842675	0.053591	0.842634
C	0.482056	1.444573	-0.571189
C	2.029710	-2.749397	-1.560539
C	-1.198742	-0.303254	3.404700
C	-0.803463	1.564835	-1.371909
C	2.986741	0.684702	2.772568
H	0.526314	-2.055687	-2.924619
H	1.350291	-0.773342	-2.073626
H	-2.619555	0.552253	2.042204
H	-0.990167	1.132980	1.816225
H	-1.059205	-3.548794	-1.761951
H	-3.148566	-1.863597	1.562489
H	2.713486	0.350559	0.246469
H	1.924906	-1.018262	1.045466
H	-2.927228	-3.620597	-0.151466
H	2.483485	-2.486997	-0.604661
H	2.819340	-2.754510	-2.312404
H	1.644395	-3.766147	-1.477106
H	-1.836651	-1.141101	3.687941
H	-1.311376	0.470182	4.165059
H	-0.165861	-0.650061	3.431248
H	-1.676633	1.444895	-0.731990
H	-0.846646	0.794845	-2.142329
H	3.836155	1.103762	2.223052
H	3.225494	-0.352057	3.031640
H	2.859888	1.249051	3.694540

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	1.775226
O2	C13	1.403881
O2	C18	1.410721
O3	C14	1.216170
N4	C13	1.439700
N4	C14	1.357561
N4	C5	1.429333
C5	C7	1.399453
C5	C6	1.400990
C6	C10	1.391168
C6	C8	1.505147
C7	C11	1.392645
C7	C9	1.504544
C8	C15	1.527216
C8	H20	1.090362
C8	H19	1.091907
C9	H22	1.089246
C9	H21	1.092201
C9	C16	1.526388
C10	C12	1.385230
C10	H23	1.083573
C11	C12	1.384391
C11	H24	1.083627
C12	H27	1.082323
C13	H25	1.096319
C13	H26	1.093971
C14	C17	1.519268
C15	H28	1.090169
C15	H30	1.090509
C15	H29	1.090341
C16	H33	1.089873
C16	H32	1.090429
C16	H31	1.090477
C17	H35	1.090090
C17	H34	1.089178
C18	H36	1.095027
C18	H38	1.088400
C18	H37	1.094984

Solvation input


CPCM Dielectric	-0.03711847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03443605	Eh
Nuclear Repulsion	1541.57207828	Eh
Electronic Energy	-2752.60651433	Eh
One Electron Energy	-4718.81993045	Eh
Two Electron Energy	1966.21341613	Eh
Potential Energy	-2417.97679536	Eh
Kinetic Energy	1206.94235931	Eh
Virial Ratio	2.00339045
Dispersion correction	-0.020622687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82881	-8.18858	-0.35977
y	-20.62790	17.61071	-3.01719
z	14.78187	-14.28995	0.49192
μ [Debye]			7.82397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03443605	Eh
Final Single Point Energy	-1211.05505874
CPCM Dielectric	-0.03711847	Eh
Nuclear Repulsion	1541.57207828	Eh
Dispersion correction	-0.020622687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License