alachlor_CONF48_octanol

Title:	alachlor_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369063
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_CONF48_octanol
Cl	-0.628067	2.889931	-2.219811
O	2.079728	0.119025	2.305909
O	1.592993	2.150569	-0.539670
N	0.880905	0.143407	0.234508
C	-0.109476	-0.888368	0.219386
C	0.019044	-1.925113	-0.711216
C	-1.155027	-0.860373	1.156976
C	1.128216	-1.983351	-1.730767
C	-1.265142	0.251950	2.171768
C	-0.926489	-2.948725	-0.694149
C	-2.081309	-1.896891	1.128065
C	-1.966745	-2.934284	0.214490
C	2.123479	-0.137569	0.937543
C	0.746889	1.281899	-0.500315
C	0.622485	-1.940840	-3.170254
C	-2.604915	0.361017	2.882105
C	-0.554750	1.383520	-1.283753
C	2.146216	1.484459	2.657494
H	1.843012	-1.174353	-1.584268
H	1.688644	-2.910190	-1.580279
H	-1.050949	1.209626	1.692745
H	-0.477027	0.122094	2.917531
H	-0.840723	-3.765407	-1.401182
H	-2.904814	-1.908205	1.829240
H	2.932889	0.413558	0.450705
H	2.326222	-1.203869	0.836914
H	-2.695505	-3.735091	0.216945
H	-0.035307	-2.780551	-3.396356
H	1.459449	-1.984227	-3.868192
H	0.070415	-1.022928	-3.375933
H	-3.429444	0.492825	2.179583
H	-2.598486	1.226301	3.545295
H	-2.823852	-0.511702	3.498130
H	-1.416720	1.362399	-0.617567
H	-0.655425	0.551939	-1.979000
H	2.200819	1.536138	3.744676
H	1.266601	2.050423	2.337486
H	3.038539	1.967124	2.244418

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	1.775065
O2	C18	1.411539
O2	C13	1.392903
O3	C14	1.213272
N4	C14	1.361649
N4	C13	1.455059
N4	C5	1.430260
C5	C7	1.404648
C5	C6	1.399063
C6	C8	1.507693
C6	C10	1.393594
C7	C11	1.390397
C7	C9	1.509699
C8	H19	1.089437
C8	C15	1.526333
C8	H20	1.093507
C9	H22	1.092772
C9	H21	1.092010
C9	C16	1.520351
C10	H23	1.083615
C10	C12	1.381291
C11	H24	1.081635
C11	C12	1.387057
C12	H27	1.082769
C13	H26	1.090058
C13	H25	1.093571
C14	C17	1.522618
C15	H28	1.090379
C15	H30	1.090710
C15	H29	1.090646
C16	H32	1.090220
C16	H31	1.091219
C16	H33	1.090440
C17	H34	1.089606
C17	H35	1.088591
C18	H38	1.095371
C18	H36	1.089778
C18	H37	1.093820

Solvation input


CPCM Dielectric	-0.02638222Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04258667	Eh
Nuclear Repulsion	1548.27360935	Eh
Electronic Energy	-2759.31619602	Eh
One Electron Energy	-4731.69773219	Eh
Two Electron Energy	1972.38153617	Eh
Potential Energy	-2417.96448823	Eh
Kinetic Energy	1206.92190156	Eh
Virial Ratio	2.00341421
Dispersion correction	-0.021136685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07865	0.26910	-0.80955
y	-13.38231	11.50515	-1.87716
z	10.22481	-9.82282	0.40199
μ [Debye]			5.29567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04258667	Eh
Final Single Point Energy	-1211.06372335
CPCM Dielectric	-0.02638222	Eh
Nuclear Repulsion	1548.27360935	Eh
Dispersion correction	-0.021136685	Eh

Report data

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