pretilachlor_CONF1443_octanol

Title:	pretilachlor_CONF1443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366415
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_CONF1443_octanol
Cl	-0.617360	-2.963117	1.532223
O	2.446691	-0.211900	-1.240010
O	1.543379	-0.908589	1.699622
N	0.328631	0.633750	0.577917
C	-0.922469	1.145392	0.114303
C	-1.497964	0.647664	-1.062099
C	-1.512064	2.201191	0.823984
C	1.515638	1.414316	0.234568
C	-0.935971	-0.518888	-1.832889
C	-0.958264	2.722176	2.124227
C	2.057194	1.131087	-1.150612
C	-2.669561	1.243393	-1.524540
C	-2.681748	2.764521	0.325786
C	0.465341	-0.489564	1.317250
C	-3.255459	2.295904	-0.844564
C	-1.885643	-1.713145	-1.876214
C	-1.714478	2.178750	3.333033
C	2.911327	-0.586763	-2.516194
C	-0.813226	-1.200110	1.729734
C	3.155615	-2.081252	-2.539408
C	4.154985	-2.556243	-1.495486
H	1.258875	2.473784	0.281358
H	2.285602	1.238302	0.984632
H	0.017969	-0.836807	-1.418954
H	-0.730572	-0.197070	-2.857342
H	0.099866	2.487180	2.233180
H	-1.029771	3.812218	2.122987
H	1.303776	1.376391	-1.912809
H	2.907071	1.807394	-1.322592
H	-3.122952	0.878726	-2.438693
H	-3.144092	3.585131	0.862104
H	-4.159527	2.752589	-1.226813
H	-2.820062	-1.472632	-2.383427
H	-2.133177	-2.069804	-0.876718
H	-1.425578	-2.542530	-2.414885
H	-1.637799	1.093051	3.399732
H	-2.774173	2.433676	3.289307
H	-1.311218	2.595514	4.257020
H	2.177711	-0.315584	-3.288616
H	3.839571	-0.048177	-2.758773
H	-1.699479	-0.902288	1.179544
H	-0.987827	-1.006063	2.788301
H	2.204811	-2.607469	-2.412887
H	3.514999	-2.336477	-3.539528
H	5.113020	-2.042422	-1.599890
H	4.344783	-3.625484	-1.597249
H	3.794968	-2.386454	-0.480262

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	1.784816
O2	C11	1.401183
O2	C18	1.408920
O3	C14	1.218177
N4	C14	1.351716
N4	C8	1.461560
N4	C5	1.428974
C5	C7	1.402134
C5	C6	1.401017
C6	C9	1.506916
C6	C12	1.393336
C7	C13	1.390576
C7	C10	1.506238
C8	C11	1.514010
C8	H22	1.091141
C8	H23	1.089230
C9	H25	1.093279
C9	C16	1.526435
C9	H24	1.087390
C10	H27	1.092386
C10	C17	1.525904
C10	H26	1.089373
C11	H28	1.099435
C11	H29	1.099663
C12	C15	1.383265
C12	H30	1.083615
C13	H31	1.083882
C13	C15	1.385087
C14	C19	1.519787
C15	H32	1.082596
C16	H35	1.090736
C16	H33	1.090069
C16	H34	1.089711
C17	H38	1.090900
C17	H37	1.090804
C17	H36	1.090445
C18	C20	1.514501
C18	H40	1.100253
C18	H39	1.099257
C19	H42	1.090277
C19	H41	1.084828
C20	H44	1.092949
C20	H43	1.094048
C20	C21	1.521226
C21	H46	1.090713
C21	H47	1.090468
C21	H45	1.092128

Solvation input


CPCM Dielectric	-0.03278105Eh
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	-1328.99884361	Eh
Nuclear Repulsion	1985.92240783	Eh
Electronic Energy	-3314.92125144	Eh
One Electron Energy	-5763.72719929	Eh
Two Electron Energy	2448.80594785	Eh
Potential Energy	-2653.25300631	Eh
Kinetic Energy	1324.25416270	Eh
Virial Ratio	2.00358291
Dispersion correction	-0.027452243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.60510	-7.97572	-1.37062
y	8.34459	-5.90174	2.44286
z	-12.52130	11.22465	-1.29664
μ [Debye]			7.84565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99884361	Eh
Final Single Point Energy	-1329.02629585
CPCM Dielectric	-0.03278105	Eh
Nuclear Repulsion	1985.92240783	Eh
Dispersion correction	-0.027452243	Eh

Report data

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