propisochlor_CONF179_octanol

Title:	propisochlor_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366201
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF179_octanol
Cl	1.315633	1.453339	2.588401
O	-2.291442	0.010057	-0.202517
O	-0.825335	2.599194	0.258118
N	-0.059971	0.588622	-0.426375
C	1.003205	-0.360275	-0.529025
C	1.106484	-1.412465	0.382048
C	1.908598	-0.211385	-1.589962
C	-1.294502	0.331575	-1.129887
C	0.103571	-1.663812	1.474391
C	2.170821	-2.303000	0.232263
C	-3.593598	-0.116784	-0.764896
C	2.949276	-1.122874	-1.707176
C	0.071549	1.776953	0.215963
C	3.084699	-2.160424	-0.795116
C	1.762812	0.911711	-2.572804
C	-0.811949	-2.838736	1.139204
C	-4.414755	-0.945860	0.201904
C	-4.228262	1.243374	-1.014062
C	1.393060	2.061182	0.905336
H	-1.118236	-0.497069	-1.823851
H	-1.563199	1.210816	-1.724764
H	0.637974	-1.882185	2.401488
H	-0.496837	-0.777898	1.668756
H	2.277942	-3.119635	0.936757
H	-3.525143	-0.657962	-1.719597
H	3.660432	-1.018557	-2.517504
H	3.905265	-2.860031	-0.891727
H	2.552033	0.873167	-3.322442
H	0.807970	0.869142	-3.100583
H	1.818442	1.891657	-2.093340
H	-1.546387	-2.991821	1.931133
H	-0.248153	-3.766150	1.028462
H	-1.355176	-2.671856	0.208761
H	-3.969407	-1.928625	0.364123
H	-4.507525	-0.448105	1.169457
H	-5.420042	-1.098276	-0.191711
H	-3.660922	1.848435	-1.722644
H	-4.321948	1.807757	-0.084226
H	-5.228181	1.117759	-1.431719
H	1.535678	3.138070	0.951535
H	2.257217	1.606029	0.429979

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	1.791138
O2	C11	1.424068
O2	C8	1.399028
O3	C13	1.217480
N4	C13	1.357213
N4	C5	1.428736
N4	C8	1.443977
C5	C7	1.402673
C5	C6	1.395645
C6	C10	1.395816
C6	C9	1.504069
C7	C15	1.499525
C7	C12	1.388367
C8	H21	1.095053
C8	H20	1.095129
C9	H22	1.092146
C9	H23	1.087709
C9	C16	1.526753
C10	H24	1.083826
C10	C14	1.382392
C11	C18	1.521483
C11	H25	1.099552
C11	C17	1.515377
C12	C14	1.388057
C12	H26	1.083170
C13	C19	1.517370
C14	H27	1.082641
C15	H30	1.092371
C15	H29	1.091827
C15	H28	1.089180
C16	H31	1.090865
C16	H32	1.090975
C16	H33	1.090261
C17	H35	1.092028
C17	H34	1.091090
C17	H36	1.090305
C18	H38	1.091742
C18	H37	1.090900
C18	H39	1.090896
C19	H40	1.087273
C19	H41	1.086230

Solvation input


CPCM Dielectric	-0.02883284Eh
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	-1250.37012660	Eh
Nuclear Repulsion	1697.41281522	Eh
Electronic Energy	-2947.78294182	Eh
One Electron Energy	-5083.07850723	Eh
Two Electron Energy	2135.29556541	Eh
Potential Energy	-2496.41474340	Eh
Kinetic Energy	1246.04461680	Eh
Virial Ratio	2.00347139
Dispersion correction	-0.023389409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.74997	18.54488	0.79491
y	-11.38613	10.13916	-1.24697
z	-13.12780	11.21897	-1.90883
μ [Debye]			6.13750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3701266	Eh
Final Single Point Energy	-1250.39351601
CPCM Dielectric	-0.02883284	Eh
Nuclear Repulsion	1697.41281522	Eh
Dispersion correction	-0.023389409	Eh

Report data

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