pretilachlor_CONF4_octanol

Title:	pretilachlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366344
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_CONF4_octanol
Cl	-2.814740	-2.139308	1.234937
O	2.658061	0.461296	-0.680353
O	0.504532	-3.142926	1.417778
N	0.198346	-1.201866	0.295609
C	-0.448702	0.066841	0.206058
C	-1.383240	0.281896	-0.814938
C	-0.153532	1.066368	1.146948
C	1.236771	-1.537875	-0.673815
C	-1.739871	-0.757904	-1.843839
C	0.831290	0.869151	2.273376
C	2.597355	-0.916624	-0.398823
C	-2.021526	1.516924	-0.880202
C	-0.836511	2.276095	1.056981
C	-0.110337	-2.101141	1.259708
C	-1.760218	2.505252	0.051524
C	-1.266979	-0.385158	-3.246474
C	1.865147	1.982066	2.406606
C	2.852501	0.755067	-2.048254
C	-1.308427	-1.803555	2.145521
C	2.805410	2.252326	-2.265847
C	1.450066	2.873877	-1.963250
H	1.347416	-2.620676	-0.693380
H	0.891738	-1.248572	-1.666750
H	-2.826767	-0.869147	-1.857799
H	-1.346763	-1.735847	-1.568429
H	0.274652	0.791557	3.213561
H	1.357882	-0.078045	2.165339
H	2.865279	-1.049020	0.652300
H	3.344521	-1.464964	-0.988507
H	-2.754598	1.691888	-1.659266
H	-0.644328	3.052225	1.787581
H	-2.282380	3.452252	0.000764
H	-1.543090	-1.160561	-3.962284
H	-0.183325	-0.264658	-3.293272
H	-1.715697	0.549349	-3.585580
H	1.411097	2.951340	2.613816
H	2.463882	2.078638	1.501038
H	2.544937	1.761873	3.230563
H	3.821445	0.356557	-2.380540
H	2.084382	0.276287	-2.671677
H	-1.364755	-0.780756	2.505289
H	-1.284742	-2.475376	2.999450
H	3.585180	2.733856	-1.668288
H	3.067733	2.432842	-3.311594
H	1.444951	3.937583	-2.205083
H	1.183885	2.780462	-0.910522
H	0.658735	2.402901	-2.550675

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	1.791891
O2	C11	1.407696
O2	C18	1.412537
O3	C14	1.219986
N4	C14	1.354056
N4	C5	1.426993
N4	C8	1.459798
C5	C7	1.404085
C5	C6	1.400729
C6	C12	1.391748
C6	C9	1.505658
C7	C13	1.392118
C7	C10	1.509175
C8	H22	1.088615
C8	C11	1.520777
C8	H23	1.090259
C9	H24	1.092663
C9	C16	1.526418
C9	H25	1.089384
C10	C17	1.524857
C10	H27	1.089106
C10	H26	1.095360
C11	H28	1.092782
C11	H29	1.098481
C12	C15	1.383180
C12	H30	1.083950
C13	C15	1.384446
C13	H31	1.083092
C14	C19	1.519422
C15	H32	1.082607
C16	H34	1.091337
C16	H33	1.090812
C16	H35	1.090708
C17	H37	1.089891
C17	H38	1.090644
C17	H36	1.090225
C18	H39	1.099125
C18	H40	1.099042
C18	C20	1.513720
C19	H42	1.086784
C19	H41	1.085690
C20	H43	1.094070
C20	C21	1.521462
C20	H44	1.093154
C21	H45	1.090862
C21	H47	1.092287
C21	H46	1.089869

Solvation input


CPCM Dielectric	-0.02623543Eh
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	-1328.99464608	Eh
Nuclear Repulsion	2041.23240785	Eh
Electronic Energy	-3370.22705393	Eh
One Electron Energy	-5874.13604648	Eh
Two Electron Energy	2503.90899256	Eh
Potential Energy	-2653.25061244	Eh
Kinetic Energy	1324.25596636	Eh
Virial Ratio	2.00357837
Dispersion correction	-0.030981534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10525	-18.85290	0.25236
y	20.02377	-18.56785	1.45593
z	-15.22737	14.36848	-0.85889
μ [Debye]			4.34424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99464608	Eh
Final Single Point Energy	-1329.02562761
CPCM Dielectric	-0.02623543	Eh
Nuclear Repulsion	2041.23240785	Eh
Dispersion correction	-0.030981534	Eh

Report data

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