pretilachlor_CONF1510_octanol

Title:	pretilachlor_CONF1510_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366406
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1510_octanol
Cl	-0.372633	-2.356754	2.673481
O	2.605624	-0.093436	-0.988560
O	0.600346	-2.562686	-0.115375
N	-0.301787	-0.597729	-0.779583
C	-1.166091	0.518400	-0.559072
C	-2.376264	0.576438	-1.264074
C	-0.764967	1.562697	0.285669
C	0.490464	-0.560244	-2.006837
C	-2.887569	-0.561285	-2.108322
C	0.490117	1.521638	1.118588
C	1.685336	0.364520	-1.943341
C	-3.163077	1.716878	-1.140457
C	-1.587200	2.683091	0.382843
C	-0.186954	-1.651425	0.061068
C	-2.769686	2.768787	-0.330336
C	-4.007028	-1.329035	-1.408933
C	0.207797	1.548699	2.618536
C	3.667670	0.809875	-0.779988
C	-1.167505	-1.699528	1.220560
C	4.545640	0.321966	0.352667
C	5.700290	1.280174	0.603335
H	0.804321	-1.571738	-2.257775
H	-0.149049	-0.213863	-2.820115
H	-2.091493	-1.257449	-2.368986
H	-3.266488	-0.160511	-3.051215
H	1.085714	0.642350	0.885805
H	1.110615	2.384433	0.862168
H	2.135978	0.398026	-2.945755
H	1.358007	1.388602	-1.714931
H	-4.095640	1.778569	-1.689220
H	-1.286127	3.505288	1.021342
H	-3.386763	3.654932	-0.252554
H	-3.663597	-1.766986	-0.470973
H	-4.369221	-2.141101	-2.040699
H	-4.855720	-0.682649	-1.181533
H	-0.407191	0.704486	2.930630
H	-0.304591	2.462270	2.920665
H	1.142615	1.497844	3.178348
H	4.264051	0.918295	-1.698084
H	3.276365	1.809762	-0.540761
H	-1.977537	-2.378627	0.952017
H	-1.605081	-0.742578	1.485531
H	3.944755	0.220787	1.260861
H	4.933331	-0.672505	0.116111
H	6.322688	0.940507	1.431111
H	5.342183	2.280742	0.853177
H	6.343565	1.370622	-0.273977

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	C19	1.781782
O2	C18	1.409757
O2	C11	1.402947
O3	C14	1.217115
N4	C14	1.352833
N4	C5	1.428772
N4	C8	1.461239
C5	C6	1.401754
C5	C7	1.401800
C6	C12	1.391028
C6	C9	1.506188
C7	C13	1.393123
C7	C10	1.506876
C8	H22	1.088392
C8	H23	1.091044
C8	C11	1.512263
C9	H25	1.092358
C9	C16	1.527015
C9	H24	1.089186
C10	H27	1.093245
C10	C17	1.526526
C10	H26	1.087231
C11	H28	1.099561
C11	H29	1.099118
C12	C15	1.384762
C12	H30	1.083799
C13	H31	1.083667
C13	C15	1.383561
C14	C19	1.519281
C15	H32	1.082630
C16	H35	1.090781
C16	H34	1.090763
C16	H33	1.090649
C17	H38	1.090807
C17	H37	1.090154
C17	H36	1.090096
C18	H39	1.100148
C18	H40	1.100056
C18	C20	1.513867
C19	H42	1.085097
C19	H41	1.090616
C20	H43	1.093671
C20	H44	1.093268
C20	C21	1.521254
C21	H46	1.091695
C21	H47	1.091632
C21	H45	1.089939

Solvation input


CPCM Dielectric	-0.03325885Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99872993	Eh
Nuclear Repulsion	1968.60744009	Eh
Electronic Energy	-3297.60617002	Eh
One Electron Energy	-5728.76521005	Eh
Two Electron Energy	2431.15904003	Eh
Potential Energy	-2653.25545598	Eh
Kinetic Energy	1324.25672605	Eh
Virial Ratio	2.00358088
Dispersion correction	-0.026916458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12280	-11.40436	-1.28156
y	16.70315	-14.13485	2.56829
z	-8.82541	7.48716	-1.33825
μ [Debye]			8.04970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99872993	Eh
Final Single Point Energy	-1329.02564639
CPCM Dielectric	-0.03325885	Eh
Nuclear Repulsion	1968.60744009	Eh
Dispersion correction	-0.026916458	Eh

Report data

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