alachlor_CONF10_water

Title:	alachlor_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369057
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_CONF10_water
Cl	-0.191349	1.625395	-2.630321
O	2.674443	-0.232897	1.167731
O	1.095405	2.758117	0.224816
N	0.502214	0.598361	0.580621
C	-0.406094	-0.480695	0.338312
C	-0.137748	-1.424664	-0.653198
C	-1.551234	-0.560815	1.151730
C	1.090112	-1.406422	-1.523258
C	-1.813166	0.498304	2.195115
C	-1.057804	-2.459608	-0.835002
C	-2.433210	-1.611162	0.940502
C	-2.189708	-2.553813	-0.050714
C	1.510683	0.396919	1.612728
C	0.353331	1.815137	-0.000109
C	2.033030	-2.567291	-1.219888
C	-3.015798	0.253115	3.091914
C	-0.791945	1.986641	-0.981464
C	3.551035	0.584919	0.418211
H	0.775781	-1.469587	-2.567117
H	1.623493	-0.463778	-1.428877
H	-1.941223	1.465319	1.696574
H	-0.927990	0.616144	2.825507
H	-0.875042	-3.196518	-1.608074
H	-3.326395	-1.701355	1.543615
H	1.083464	-0.263895	2.365844
H	1.730847	1.358830	2.082921
H	-2.892724	-3.361521	-0.208794
H	2.359096	-2.556899	-0.180970
H	2.921671	-2.511470	-1.849487
H	1.556365	-3.529630	-1.408264
H	-3.093611	1.053756	3.826862
H	-2.929548	-0.686799	3.638693
H	-3.951268	0.233127	2.531985
H	-1.108736	3.026295	-0.968107
H	-1.650305	1.348240	-0.796459
H	3.132816	0.881827	-0.546785
H	4.451867	0.003189	0.229274
H	3.830649	1.487170	0.970205

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	1.791632
O2	C13	1.396076
O2	C18	1.413866
O3	C14	1.220851
N4	C13	1.456995
N4	C14	1.356450
N4	C5	1.431118
C5	C6	1.395055
C5	C7	1.406916
C6	C8	1.504984
C6	C10	1.396662
C7	C11	1.387706
C7	C9	1.509634
C8	H20	1.087189
C8	H19	1.091987
C8	C15	1.526022
C9	H21	1.095472
C9	H22	1.093077
C9	C16	1.520095
C10	H23	1.083549
C10	C12	1.380286
C11	H24	1.081508
C11	C12	1.389386
C12	H27	1.082411
C13	H26	1.093081
C13	H25	1.089208
C14	C17	1.517936
C15	H30	1.090317
C15	H28	1.088934
C15	H29	1.090502
C16	H33	1.090424
C16	H31	1.089601
C16	H32	1.090800
C17	H34	1.086929
C17	H35	1.085617
C18	H37	1.088855
C18	H36	1.092831
C18	H38	1.094047

Solvation input


CPCM Dielectric	-0.02903347Eh
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	-1211.03295309	Eh
Nuclear Repulsion	1573.86661960	Eh
Electronic Energy	-2784.89957270	Eh
One Electron Energy	-4783.39270612	Eh
Two Electron Energy	1998.49313342	Eh
Potential Energy	-2417.95768665	Eh
Kinetic Energy	1206.92473356	Eh
Virial Ratio	2.00340387
Dispersion correction	-0.022293545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84391	-2.20896	-1.36505
y	-10.39162	9.47077	-0.92084
z	12.99402	-12.26872	0.72530
μ [Debye]			4.57339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03295309	Eh
Final Single Point Energy	-1211.05524664
CPCM Dielectric	-0.02903347	Eh
Nuclear Repulsion	1573.8666196	Eh
Dispersion correction	-0.022293545	Eh

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