alachlor_CONF6_water

Title:	alachlor_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369040
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_CONF6_water
Cl	-1.604781	2.149583	-1.508470
O	2.492257	-0.242212	1.724908
O	1.507369	2.562338	-0.198369
N	0.654566	0.558771	0.433583
C	-0.227831	-0.539915	0.190287
C	0.210331	-1.644719	-0.551999
C	-1.507213	-0.499863	0.761723
C	1.580246	-1.724251	-1.177523
C	-2.002825	0.649365	1.600983
C	-0.668470	-2.712781	-0.717340
C	-2.353442	-1.586007	0.562092
C	-1.939646	-2.685747	-0.169760
C	1.347948	0.562042	1.712856
C	0.808252	1.588861	-0.434123
C	1.552270	-2.047477	-2.668051
C	-2.204877	0.263669	3.064476
C	0.052625	1.512971	-1.746847
C	3.633164	0.348002	1.132413
H	2.121959	-0.791157	-1.038982
H	2.160418	-2.489780	-0.655308
H	-2.955726	0.991905	1.191741
H	-1.328283	1.502446	1.542525
H	-0.350709	-3.581910	-1.279896
H	-3.349777	-1.565488	0.987745
H	0.675969	0.144170	2.460108
H	1.574601	1.593071	1.993621
H	-2.608315	-3.524781	-0.312688
H	2.567396	-2.072172	-3.065213
H	0.995625	-1.294339	-3.227517
H	1.100260	-3.017360	-2.874782
H	-1.275583	-0.072470	3.525782
H	-2.936079	-0.538334	3.170445
H	-2.567640	1.118020	3.636701
H	-0.031796	0.510314	-2.154937
H	0.548447	2.151941	-2.472486
H	3.868902	1.315695	1.587206
H	3.527978	0.488973	0.052508
H	4.471506	-0.326911	1.301754

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	1.791394
O2	C18	1.414592
O2	C13	1.398718
O3	C14	1.221475
N4	C14	1.355588
N4	C13	1.455104
N4	C5	1.430010
C5	C7	1.401771
C5	C6	1.401273
C6	C10	1.392977
C6	C8	1.508069
C7	C9	1.506889
C7	C11	1.391282
C8	H19	1.087801
C8	H20	1.093317
C8	C15	1.525428
C9	H22	1.089115
C9	C16	1.526892
C9	H21	1.092169
C10	C12	1.384364
C10	H23	1.082971
C11	C12	1.384291
C11	H24	1.083644
C12	H27	1.082370
C13	H25	1.088374
C13	H26	1.092347
C14	C17	1.516567
C15	H28	1.090334
C15	H29	1.090905
C15	H30	1.089827
C16	H33	1.090392
C16	H31	1.090587
C16	H32	1.090456
C17	H35	1.086588
C17	H34	1.085811
C18	H36	1.094915
C18	H37	1.094135
C18	H38	1.089496

Solvation input


CPCM Dielectric	-0.03002054Eh
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	-1211.03184872	Eh
Nuclear Repulsion	1576.61909481	Eh
Electronic Energy	-2787.65094352	Eh
One Electron Energy	-4788.82377208	Eh
Two Electron Energy	2001.17282855	Eh
Potential Energy	-2417.95649636	Eh
Kinetic Energy	1206.92464764	Eh
Virial Ratio	2.00340303
Dispersion correction	-0.022251662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92095	-8.07732	-0.15637
y	-12.32546	10.85155	-1.47391
z	6.13838	-6.39631	-0.25792
μ [Debye]			3.82401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03184872	Eh
Final Single Point Energy	-1211.05410038
CPCM Dielectric	-0.03002054	Eh
Nuclear Repulsion	1576.61909481	Eh
Dispersion correction	-0.022251662	Eh

Report data

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