propisochlor_CONF64_octanol

Title:	propisochlor_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366174
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_CONF64_octanol
Cl	1.848954	2.959070	1.306154
O	-2.351349	-0.513127	-1.134027
O	-1.001977	2.258173	0.499820
N	-0.230051	0.307497	-0.355031
C	0.810711	-0.671945	-0.441887
C	0.697904	-1.892910	0.227980
C	1.916905	-0.379106	-1.252692
C	-1.246650	0.288230	-1.406056
C	-0.467418	-2.251534	1.109577
C	1.737969	-2.811943	0.092152
C	-3.313324	-0.025242	-0.196602
C	2.930999	-1.323333	-1.359789
C	-0.173926	1.366494	0.495158
C	2.845591	-2.532843	-0.687751
C	2.027155	0.928868	-1.978918
C	-0.301762	-1.790314	2.554171
C	-4.073335	1.179795	-0.726900
C	-4.250222	-1.182014	0.089316
C	0.969903	1.412841	1.496329
H	-0.783775	-0.139960	-2.294688
H	-1.521803	1.318880	-1.635736
H	-1.393041	-1.850213	0.703640
H	-0.577355	-3.338104	1.098897
H	1.667255	-3.763646	0.605625
H	-2.812145	0.249901	0.739511
H	3.793794	-1.107731	-1.978172
H	3.641025	-3.261405	-0.780739
H	2.156604	1.768652	-1.292982
H	2.887907	0.925584	-2.646532
H	1.145815	1.145929	-2.584431
H	0.636194	-2.143944	2.984928
H	-1.115906	-2.174417	3.170460
H	-0.319766	-0.703959	2.639110
H	-3.430457	2.039889	-0.913483
H	-4.597861	0.937355	-1.653401
H	-4.816845	1.495668	0.006137
H	-4.776594	-1.499082	-0.813483
H	-4.998737	-0.883762	0.823771
H	-3.716435	-2.043496	0.493617
H	1.692671	0.607527	1.415764
H	0.548664	1.403610	2.500913

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	1.788776
O2	C8	1.391594
O2	C11	1.429053
O3	C13	1.216874
N4	C13	1.359208
N4	C5	1.431795
N4	C8	1.462361
C5	C6	1.397212
C5	C7	1.402435
C6	C10	1.394563
C6	C9	1.504593
C7	C12	1.389756
C7	C15	1.500118
C8	H20	1.089618
C8	H21	1.091193
C9	C16	1.525457
C9	H23	1.092170
C9	H22	1.087484
C10	H24	1.083694
C10	C14	1.383102
C11	C17	1.520180
C11	H25	1.096901
C11	C18	1.515800
C12	H26	1.083188
C12	C14	1.386306
C13	C19	1.520801
C14	H27	1.082666
C15	H28	1.092018
C15	H30	1.091110
C15	H29	1.089318
C16	H31	1.091040
C16	H33	1.089819
C16	H32	1.090953
C17	H36	1.090837
C17	H34	1.089893
C17	H35	1.091929
C18	H38	1.090254
C18	H39	1.091118
C18	H37	1.092083
C19	H40	1.085088
C19	H41	1.089365

Solvation input


CPCM Dielectric	-0.02440928Eh
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	-1250.36910148	Eh
Nuclear Repulsion	1699.08167883	Eh
Electronic Energy	-2949.45078031	Eh
One Electron Energy	-5085.55189890	Eh
Two Electron Energy	2136.10111860	Eh
Potential Energy	-2496.39896745	Eh
Kinetic Energy	1246.02986597	Eh
Virial Ratio	2.00348245
Dispersion correction	-0.024088933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72697	18.23562	0.50865
y	-14.94081	13.23987	-1.70094
z	-1.75221	1.77907	0.02686
μ [Debye]			4.51314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36910148	Eh
Final Single Point Energy	-1250.39319041
CPCM Dielectric	-0.02440928	Eh
Nuclear Repulsion	1699.08167883	Eh
Dispersion correction	-0.024088933	Eh

Report data

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