alachlor_CONF7_water

Title:	alachlor_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369039
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_CONF7_water
Cl	-0.597536	1.837904	-2.589263
O	2.308245	-0.033904	2.061830
O	1.422684	2.522628	-0.142230
N	0.796403	0.379477	0.245068
C	-0.213205	-0.632227	0.191208
C	-0.255727	-1.482336	-0.921706
C	-1.119320	-0.766719	1.250184
C	0.743543	-1.425011	-2.047848
C	-1.116598	0.117892	2.469262
C	-1.256024	-2.448453	-0.975707
C	-2.097293	-1.753692	1.157073
C	-2.174074	-2.583043	0.051660
C	2.128387	-0.024101	0.676038
C	0.575972	1.643507	-0.190344
C	1.650699	-2.653239	-2.072815
C	-2.251904	1.137223	2.473251
C	-0.776463	1.950283	-0.807486
C	2.553401	1.230718	2.646927
H	0.201866	-1.365073	-2.994148
H	1.354017	-0.524628	-1.993437
H	-0.169185	0.640514	2.576395
H	-1.214681	-0.520026	3.350649
H	-1.312791	-3.102074	-1.838121
H	-2.807887	-1.869019	1.967130
H	2.866295	0.610225	0.179144
H	2.281602	-1.049815	0.345766
H	-2.946609	-3.338953	-0.006461
H	1.078478	-3.570053	-2.217978
H	2.212696	-2.758200	-1.143951
H	2.369877	-2.581467	-2.889424
H	-2.251417	1.700156	3.407335
H	-3.225288	0.654404	2.378482
H	-2.155695	1.855693	1.658820
H	-1.053019	2.973841	-0.566808
H	-1.580671	1.282460	-0.518963
H	3.379238	1.752444	2.153088
H	2.829108	1.056266	3.686189
H	1.674578	1.881944	2.636443

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	1.794261
O2	C13	1.397449
O2	C18	1.414818
O3	C14	1.221511
N4	C13	1.456980
N4	C14	1.354971
N4	C5	1.430299
C5	C7	1.400201
C5	C6	1.401096
C6	C10	1.391723
C6	C8	1.506659
C7	C11	1.392558
C7	C9	1.506219
C8	H20	1.089187
C8	C15	1.527121
C8	H19	1.092012
C9	H21	1.087291
C9	H22	1.092430
C9	C16	1.525769
C10	C12	1.384346
C10	H23	1.083605
C11	C12	1.384072
C11	H24	1.083714
C12	H27	1.082399
C13	H25	1.092603
C13	H26	1.088413
C14	C17	1.517912
C15	H30	1.090513
C15	H28	1.090439
C15	H29	1.090709
C16	H33	1.090300
C16	H31	1.090599
C16	H32	1.090675
C17	H34	1.087235
C17	H35	1.084428
C18	H36	1.094569
C18	H37	1.089272
C18	H38	1.093862

Solvation input


CPCM Dielectric	-0.02994160Eh
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	-1211.03223459	Eh
Nuclear Repulsion	1571.82583091	Eh
Electronic Energy	-2782.85806549	Eh
One Electron Energy	-4779.13372476	Eh
Two Electron Energy	1996.27565927	Eh
Potential Energy	-2417.95792964	Eh
Kinetic Energy	1206.92569506	Eh
Virial Ratio	2.00340248
Dispersion correction	-0.022277295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78876	-2.84211	-1.05335
y	-9.06319	7.90563	-1.15756
z	13.08283	-12.44265	0.64018
μ [Debye]			4.29806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03223459	Eh
Final Single Point Energy	-1211.05451188
CPCM Dielectric	-0.0299416	Eh
Nuclear Repulsion	1571.82583091	Eh
Dispersion correction	-0.022277295	Eh

Report data

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