acetochlor_CONF58_water

Title:	acetochlor_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369109
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
acetochlor_CONF58_water
Cl	0.984655	-3.236629	-1.864226
O	-2.399061	0.520190	1.235808
O	-1.409906	-1.757862	-1.257201
N	-0.529233	0.030366	-0.179640
C	0.635911	0.743023	0.243445
C	1.213066	1.674493	-0.626350
C	1.160141	0.507539	1.521577
C	0.676955	1.953608	-2.005511
C	-1.814542	0.692617	-0.020711
C	2.335441	2.376289	-0.192068
C	2.284063	1.227510	1.913309
C	2.866810	2.158053	1.066129
C	0.554269	-0.493762	2.460780
C	-0.439611	-1.149799	-0.845444
C	-0.000586	3.317869	-2.108017
C	0.979673	-1.653880	-1.058047
C	-2.987124	-0.752520	1.462070
C	-3.727988	-0.715679	2.776807
H	1.508852	1.919119	-2.712995
H	-0.021771	1.178844	-2.321223
H	-2.481092	0.363613	-0.822156
H	-1.650067	1.763076	-0.131333
H	2.799363	3.094612	-0.857449
H	2.708178	1.052069	2.894241
H	3.743422	2.705723	1.386909
H	0.343654	-1.447673	1.975722
H	1.228748	-0.688913	3.293578
H	-0.384166	-0.131126	2.881900
H	-0.368447	3.485732	-3.120690
H	0.691758	4.125916	-1.869269
H	-0.850169	3.397393	-1.429370
H	1.508687	-1.760023	-0.112147
H	1.543596	-0.958741	-1.680180
H	-3.676327	-0.996924	0.644731
H	-2.222398	-1.536250	1.490480
H	-3.057307	-0.500645	3.610220
H	-4.521729	0.032307	2.770403
H	-4.186869	-1.686767	2.963149

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	C16	1.776244
O2	C9	1.396508
O2	C17	1.420142
O3	C14	1.216864
N4	C9	1.454598
N4	C14	1.357983
N4	C5	1.429840
C5	C7	1.401389
C5	C6	1.399031
C6	C10	1.393142
C6	C8	1.505791
C7	C11	1.391047
C7	C13	1.500595
C8	H19	1.092600
C8	H20	1.090024
C8	C15	1.526688
C9	H21	1.093090
C9	H22	1.088656
C10	C12	1.383127
C10	H23	1.083487
C11	C12	1.386801
C11	H24	1.082996
C12	H25	1.082262
C13	H26	1.090682
C13	H27	1.089293
C13	H28	1.090645
C14	C16	1.521074
C15	H29	1.090416
C15	H31	1.090265
C15	H30	1.090542
C16	H32	1.088967
C16	H33	1.090081
C17	H35	1.095375
C17	H34	1.096712
C17	C18	1.509560
C18	H36	1.091160
C18	H38	1.090095
C18	H37	1.090664

Solvation input


CPCM Dielectric	-0.03271969Eh
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	-1211.04209956	Eh
Nuclear Repulsion	1535.80561771	Eh
Electronic Energy	-2746.84771727	Eh
One Electron Energy	-4706.95236246	Eh
Two Electron Energy	1960.10464519	Eh
Potential Energy	-2417.96821643	Eh
Kinetic Energy	1206.92611687	Eh
Virial Ratio	2.00341030
Dispersion correction	-0.020814654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.53183	9.72486	1.19303
y	17.02947	-15.32612	1.70335
z	11.12630	-10.38377	0.74253
μ [Debye]			5.61275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04209956	Eh
Final Single Point Energy	-1211.06291421
CPCM Dielectric	-0.03271969	Eh
Nuclear Repulsion	1535.80561771	Eh
Dispersion correction	-0.020814654	Eh

Report data

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