alachlor_CONF2_water

Title:	alachlor_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369051
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_CONF2_water
Cl	-0.190308	1.435877	-2.661014
O	2.584534	-0.179060	1.280502
O	1.108673	2.780349	0.226823
N	0.447235	0.635017	0.538874
C	-0.483127	-0.414216	0.252987
C	-0.158168	-1.405754	-0.679111
C	-1.704427	-0.434374	0.944291
C	1.153671	-1.468167	-1.413511
C	-2.075595	0.584120	1.990300
C	-1.093858	-2.408984	-0.925534
C	-2.609457	-1.451855	0.663109
C	-2.310660	-2.432786	-0.268447
C	1.378916	0.427924	1.639697
C	0.358011	1.857175	-0.045638
C	2.003879	-2.656727	-0.971779
C	-1.944734	0.027512	3.406300
C	-0.735346	2.067344	-1.076731
C	3.496876	0.648873	0.587308
H	0.950349	-1.556426	-2.482811
H	1.714727	-0.544870	-1.291185
H	-3.110157	0.892253	1.825123
H	-1.472850	1.487802	1.902543
H	-0.861351	-3.176897	-1.653818
H	-3.562685	-1.467565	1.178220
H	0.902854	-0.249483	2.346128
H	1.549598	1.384676	2.140606
H	-3.028656	-3.213428	-0.484124
H	1.510034	-3.603760	-1.191250
H	2.206446	-2.630981	0.098116
H	2.961863	-2.657830	-1.492796
H	-2.227246	0.780319	4.142601
H	-0.921869	-0.281507	3.622251
H	-2.591297	-0.838536	3.551566
H	-0.901794	3.134924	-1.191339
H	-1.676552	1.584451	-0.829819
H	3.691915	1.579604	1.128283
H	3.159474	0.896460	-0.422774
H	4.432042	0.097358	0.503335

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	1.790466
O2	C18	1.413633
O2	C13	1.396770
O3	C14	1.220647
N4	C14	1.357676
N4	C13	1.456959
N4	C5	1.431152
C5	C6	1.399126
C5	C7	1.403525
C6	C8	1.504713
C6	C10	1.393812
C7	C11	1.390471
C7	C9	1.506397
C8	H20	1.087302
C8	H19	1.092031
C8	C15	1.526649
C9	H21	1.092038
C9	C16	1.527086
C9	H22	1.089791
C10	H23	1.083581
C10	C12	1.383090
C11	H24	1.083619
C11	C12	1.385389
C12	H27	1.082329
C13	H26	1.093351
C13	H25	1.088375
C14	C17	1.517483
C15	H28	1.090377
C15	H29	1.089207
C15	H30	1.090501
C16	H32	1.090129
C16	H31	1.090262
C16	H33	1.090498
C17	H34	1.086539
C17	H35	1.086287
C18	H38	1.088924
C18	H36	1.094054
C18	H37	1.093346

Solvation input


CPCM Dielectric	-0.02827124Eh
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	-1211.03159410	Eh
Nuclear Repulsion	1582.75429833	Eh
Electronic Energy	-2793.78589243	Eh
One Electron Energy	-4801.22622023	Eh
Two Electron Energy	2007.44032780	Eh
Potential Energy	-2417.96669394	Eh
Kinetic Energy	1206.93509984	Eh
Virial Ratio	2.00339413
Dispersion correction	-0.022806123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57050	-3.98149	-1.41099
y	-10.27919	9.48327	-0.79592
z	14.41418	-13.77581	0.63837
μ [Debye]			4.42587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0315941	Eh
Final Single Point Energy	-1211.05440022
CPCM Dielectric	-0.02827124	Eh
Nuclear Repulsion	1582.75429833	Eh
Dispersion correction	-0.022806123	Eh

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