acetochlor_CONF101_water

Title:	acetochlor_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369130
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_CONF101_water
Cl	1.978512	-2.584729	-0.871331
O	-2.537771	0.300374	0.483398
O	-1.509771	-2.278270	-0.898752
N	-0.433908	-0.613264	0.181697
C	0.652327	0.309726	0.270642
C	0.746747	1.380001	-0.623811
C	1.585873	0.127142	1.300475
C	-0.264022	1.657777	-1.705960
C	-1.531512	-0.457278	1.100963
C	1.828136	2.250479	-0.492288
C	2.637819	1.028870	1.406400
C	2.765030	2.079991	0.510677
C	1.455028	-0.986619	2.295033
C	-0.528252	-1.563075	-0.782212
C	-1.083997	2.911179	-1.414979
C	0.649687	-1.739166	-1.721641
C	-3.671563	0.477993	1.314199
C	-4.657601	1.378184	0.610343
H	0.264653	1.788795	-2.652927
H	-0.941999	0.818507	-1.852876
H	-1.162272	0.050384	1.997561
H	-1.904010	-1.440686	1.406191
H	1.928728	3.074875	-1.188231
H	3.369697	0.898128	2.193932
H	3.597729	2.765954	0.596867
H	1.101121	-1.912294	1.844601
H	2.413284	-1.189819	2.771080
H	0.751989	-0.724147	3.088982
H	-1.802885	3.091050	-2.214770
H	-0.449712	3.794316	-1.335085
H	-1.639462	2.813249	-0.482317
H	1.046169	-0.805816	-2.111380
H	0.339877	-2.365278	-2.553493
H	-4.131927	-0.492681	1.538197
H	-3.374739	0.920036	2.273819
H	-5.541432	1.510815	1.233860
H	-4.232471	2.364577	0.420385
H	-4.981293	0.952620	-0.340028

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	1.789911
O2	C9	1.402847
O2	C17	1.416779
O3	C14	1.220027
N4	C9	1.440179
N4	C14	1.356526
N4	C5	1.428191
C5	C6	1.398016
C5	C7	1.401928
C6	C8	1.506605
C6	C10	1.394429
C7	C13	1.498909
C7	C11	1.389577
C8	H19	1.092433
C8	H20	1.088858
C8	C15	1.525793
C9	H22	1.094993
C9	H21	1.094508
C10	C12	1.383031
C10	H23	1.083552
C11	C12	1.386852
C11	H24	1.083026
C12	H25	1.082295
C13	H27	1.089112
C13	H28	1.092479
C13	H26	1.088583
C14	C16	1.516930
C15	H30	1.090244
C15	H29	1.090330
C15	H31	1.089950
C16	H32	1.086387
C16	H33	1.086267
C17	H34	1.097414
C17	H35	1.097441
C17	C18	1.509314
C18	H38	1.090452
C18	H37	1.090775
C18	H36	1.089735

Solvation input


CPCM Dielectric	-0.03170152Eh
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	-1211.03919590	Eh
Nuclear Repulsion	1556.14037418	Eh
Electronic Energy	-2767.17957008	Eh
One Electron Energy	-4748.54489479	Eh
Two Electron Energy	1981.36532471	Eh
Potential Energy	-2417.98981586	Eh
Kinetic Energy	1206.95061996	Eh
Virial Ratio	2.00338753
Dispersion correction	-0.020775430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.52570	17.00302	0.47732
y	18.97827	-17.26957	1.70870
z	5.86703	-4.98985	0.87718
μ [Debye]			5.03054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0391959	Eh
Final Single Point Energy	-1211.05997134
CPCM Dielectric	-0.03170152	Eh
Nuclear Repulsion	1556.14037418	Eh
Dispersion correction	-0.020775430	Eh

Report data

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