pretilachlor_CONF982_octanol

Title:	pretilachlor_CONF982_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366287
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_CONF982_octanol
Cl	-2.002348	-2.734549	1.319179
O	3.037887	-0.192755	-1.489064
O	0.975126	-1.510473	2.024979
N	0.034237	-0.020609	0.616028
C	-1.094508	0.780107	0.256550
C	-1.899033	0.405364	-0.824829
C	-1.346083	1.952253	0.982379
C	1.333867	0.332174	0.045511
C	-1.598185	-0.780168	-1.699365
C	-0.492057	2.398628	2.140815
C	1.977507	-0.778785	-0.775536
C	-2.997802	1.202125	-1.136875
C	-2.449047	2.724119	0.630563
C	-0.018123	-0.938372	1.605951
C	-3.277119	2.349030	-0.414286
C	-0.935035	-0.355269	-3.007510
C	-1.147242	2.142769	3.495803
C	3.795546	-1.130771	-2.219889
C	-1.380399	-1.288100	2.179212
C	4.940634	-0.428478	-2.919333
C	5.912865	0.256588	-1.970079
H	1.170899	1.195140	-0.599205
H	2.016065	0.648596	0.839631
H	-2.530421	-1.302662	-1.924822
H	-0.964969	-1.498204	-1.180991
H	0.487947	1.922043	2.118106
H	-0.307458	3.470689	2.037937
H	2.345684	-1.581402	-0.127501
H	1.244726	-1.226030	-1.459039
H	-3.639006	0.916261	-1.962680
H	-2.658152	3.632289	1.184194
H	-4.135071	2.957232	-0.671488
H	-1.590390	0.291621	-3.592810
H	-0.695182	-1.225825	-3.619784
H	-0.007849	0.192085	-2.830324
H	-0.515840	2.518180	4.302228
H	-1.310159	1.079745	3.676184
H	-2.113552	2.643232	3.572513
H	4.188962	-1.909167	-1.549501
H	3.162116	-1.641411	-2.959233
H	-2.132180	-0.510570	2.091096
H	-1.262279	-1.557850	3.225981
H	5.469681	-1.182221	-3.508331
H	4.543114	0.294606	-3.637339
H	6.325236	-0.449518	-1.246128
H	5.438960	1.064010	-1.411219
H	6.751074	0.689887	-2.517322

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	1.794071
O2	C18	1.409974
O2	C11	1.406044
O3	C14	1.220421
N4	C8	1.462526
N4	C14	1.350917
N4	C5	1.429838
C5	C7	1.401444
C5	C6	1.398954
C6	C9	1.503599
C6	C12	1.392657
C7	C10	1.506846
C7	C13	1.391431
C8	H22	1.089462
C8	H23	1.093683
C8	C11	1.524015
C9	H25	1.088692
C9	H24	1.092197
C9	C16	1.526942
C10	H26	1.089980
C10	H27	1.092692
C10	C17	1.526671
C11	H29	1.097348
C11	H28	1.095307
C12	C15	1.384032
C12	H30	1.083889
C13	C15	1.384956
C13	H31	1.083976
C14	C19	1.518794
C15	H32	1.082656
C16	H33	1.091115
C16	H34	1.090998
C16	H35	1.091176
C17	H37	1.090458
C17	H36	1.090836
C17	H38	1.090918
C18	H39	1.100044
C18	H40	1.099371
C18	C20	1.514485
C19	H42	1.087402
C19	H41	1.085123
C20	H43	1.093132
C20	H44	1.093803
C20	C21	1.521720
C21	H46	1.090340
C21	H47	1.090787
C21	H45	1.092127

Solvation input


CPCM Dielectric	-0.02574879Eh
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	-1328.99730327	Eh
Nuclear Repulsion	1934.22348535	Eh
Electronic Energy	-3263.22078863	Eh
One Electron Energy	-5659.66428829	Eh
Two Electron Energy	2396.44349966	Eh
Potential Energy	-2653.24020068	Eh
Kinetic Energy	1324.24289740	Eh
Virial Ratio	2.00359028
Dispersion correction	-0.026086213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46442	-21.38775	-0.92333
y	13.14155	-11.75750	1.38404
z	-13.41320	12.73338	-0.67982
μ [Debye]			4.56836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99730327	Eh
Final Single Point Energy	-1329.02338949
CPCM Dielectric	-0.02574879	Eh
Nuclear Repulsion	1934.22348535	Eh
Dispersion correction	-0.026086213	Eh

Report data

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