pretilachlor_CONF1109_octanol

Title:	pretilachlor_CONF1109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366437
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_CONF1109_octanol
Cl	-2.144288	-1.332833	2.919962
O	3.318169	-0.254104	-1.142171
O	0.666263	-2.474063	1.373514
N	0.023376	-0.514535	0.455625
C	-1.009858	0.412092	0.119760
C	-1.749427	0.243506	-1.055144
C	-1.237115	1.495341	0.984962
C	1.408620	-0.111258	0.234374
C	-1.526285	-0.888664	-2.023975
C	-0.407024	1.686433	2.229748
C	2.021854	-0.773932	-0.989805
C	-2.753643	1.167822	-1.338976
C	-2.237943	2.400979	0.652199
C	-0.222598	-1.701160	1.055339
C	-2.996061	2.236198	-0.497319
C	-1.079711	-0.403139	-3.399976
C	-1.109496	2.409574	3.369905
C	4.031223	-0.849563	-2.203828
C	-1.668229	-2.057293	1.350462
C	5.347099	-0.126771	-2.400927
C	5.187286	1.328244	-2.814380
H	1.422527	0.970262	0.098631
H	2.003734	-0.335025	1.121954
H	-2.458802	-1.449709	-2.130911
H	-0.792532	-1.596928	-1.640704
H	-0.064730	0.718235	2.594761
H	0.503077	2.235624	1.965068
H	2.046038	-1.863767	-0.865187
H	1.412210	-0.560658	-1.877683
H	-3.353093	1.041364	-2.232849
H	-2.440961	3.243783	1.299630
H	-3.780489	2.944460	-0.732539
H	-0.910595	-1.249263	-4.067260
H	-0.150826	0.165589	-3.341449
H	-1.829165	0.237049	-3.866910
H	-1.320634	3.454494	3.141292
H	-0.477915	2.399720	4.258911
H	-2.051908	1.924845	3.628951
H	4.211906	-1.912514	-1.991840
H	3.442355	-0.807868	-3.131778
H	-1.747655	-3.136901	1.451363
H	-2.379239	-1.718076	0.602839
H	5.943392	-0.197902	-1.487253
H	5.903707	-0.668421	-3.169645
H	4.614045	1.413989	-3.739502
H	6.157475	1.795961	-2.987028
H	4.674731	1.915887	-2.052840

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	1.792988
O2	C11	1.404945
O2	C18	1.410721
O3	C14	1.220118
N4	C14	1.352124
N4	C8	1.459618
N4	C5	1.427941
C5	C7	1.404866
C5	C6	1.398493
C6	C9	1.506730
C6	C12	1.394048
C7	C10	1.508330
C7	C13	1.390168
C8	H22	1.090094
C8	C11	1.521120
C8	H23	1.091802
C9	H25	1.089462
C9	C16	1.525956
C9	H24	1.093524
C10	H27	1.095422
C10	H26	1.089866
C10	C17	1.521959
C11	H28	1.097203
C11	H29	1.097943
C12	C15	1.381514
C12	H30	1.083670
C13	C15	1.386826
C13	H31	1.081990
C14	C19	1.517820
C15	H32	1.082724
C16	H33	1.090777
C16	H35	1.090665
C16	H34	1.090736
C17	H36	1.090276
C17	H37	1.090561
C17	H38	1.090966
C18	H39	1.098840
C18	H40	1.099816
C18	C20	1.514201
C19	H41	1.087218
C19	H42	1.086068
C20	C21	1.521037
C20	H43	1.093355
C20	H44	1.092760
C21	H47	1.089945
C21	H46	1.090795
C21	H45	1.091700

Solvation input


CPCM Dielectric	-0.02631750Eh
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	-1328.99783156	Eh
Nuclear Repulsion	1931.72159197	Eh
Electronic Energy	-3260.71942354	Eh
One Electron Energy	-5654.66972799	Eh
Two Electron Energy	2393.95030445	Eh
Potential Energy	-2653.24048950	Eh
Kinetic Energy	1324.24265794	Eh
Virial Ratio	2.00359086
Dispersion correction	-0.025418490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86471	-20.72043	-0.85572
y	10.99821	-10.19731	0.80090
z	-22.88015	20.98967	-1.89048
μ [Debye]			5.65377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99783156	Eh
Final Single Point Energy	-1329.02325005
CPCM Dielectric	-0.0263175	Eh
Nuclear Repulsion	1931.72159197	Eh
Dispersion correction	-0.025418490	Eh

Report data

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