propisochlor_CONF101_octanol

Title:	propisochlor_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366215
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_CONF101_octanol
Cl	1.520666	3.145941	1.790473
O	-2.242645	-0.302995	-1.099854
O	-0.976206	1.785128	1.340626
N	-0.259242	-0.035580	0.200371
C	0.840975	-0.814838	-0.275295
C	1.410135	-1.772976	0.571517
C	1.309933	-0.620019	-1.582007
C	-1.592782	-0.614484	0.092021
C	0.933566	-2.014189	1.980367
C	2.466090	-2.540824	0.085271
C	-3.160588	0.793327	-1.072276
C	2.367358	-1.407253	-2.025514
C	-0.067767	1.132299	0.868953
C	2.940631	-2.363302	-1.201502
C	0.709688	0.401883	-2.502300
C	0.159019	-3.320717	2.128853
C	-3.275010	1.317404	-2.488459
C	-4.503599	0.345719	-0.522606
C	1.387342	1.560211	1.001099
H	-2.172310	-0.326479	0.972546
H	-1.468464	-1.697141	0.112526
H	1.805562	-2.046085	2.638698
H	0.316816	-1.188982	2.336834
H	2.924594	-3.280087	0.731380
H	-2.766022	1.592232	-0.436865
H	2.747945	-1.265669	-3.029738
H	3.765771	-2.963234	-1.563370
H	0.556847	1.366331	-2.016818
H	1.358050	0.564718	-3.362628
H	-0.258430	0.075797	-2.882928
H	-0.155931	-3.461730	3.163808
H	0.767597	-4.182023	1.850117
H	-0.736721	-3.333344	1.506887
H	-3.967426	2.159540	-2.521541
H	-2.311912	1.668943	-2.861467
H	-3.649460	0.552053	-3.171402
H	-4.417987	-0.049350	0.491626
H	-4.950540	-0.426843	-1.151410
H	-5.196244	1.187586	-0.480966
H	1.870273	1.630163	0.027221
H	1.947805	0.841050	1.598709

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	1.776352
O2	C8	1.392808
O2	C11	1.430140
O3	C13	1.214052
N4	C8	1.457806
N4	C13	1.359267
N4	C5	1.429678
C5	C7	1.401917
C5	C6	1.399665
C6	C9	1.506705
C6	C10	1.393222
C7	C15	1.500506
C7	C12	1.390893
C8	H21	1.089964
C8	H20	1.092760
C9	C16	1.526102
C9	H23	1.090145
C9	H22	1.093066
C10	C14	1.382927
C10	H24	1.083602
C11	C18	1.518607
C11	H25	1.094385
C11	C17	1.514372
C12	H26	1.083217
C12	C14	1.386242
C13	C19	1.522470
C14	H27	1.082461
C15	H28	1.090510
C15	H29	1.089520
C15	H30	1.090166
C16	H32	1.090829
C16	H33	1.090574
C16	H31	1.090967
C17	H35	1.090996
C17	H34	1.090746
C17	H36	1.091964
C18	H39	1.090977
C18	H38	1.091789
C18	H37	1.091822
C19	H40	1.089291
C19	H41	1.090160

Solvation input


CPCM Dielectric	-0.02589002Eh
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	-1250.37068799	Eh
Nuclear Repulsion	1670.90029616	Eh
Electronic Energy	-2921.27098415	Eh
One Electron Energy	-5029.22760553	Eh
Two Electron Energy	2107.95662138	Eh
Potential Energy	-2496.40489508	Eh
Kinetic Energy	1246.03420708	Eh
Virial Ratio	2.00348023
Dispersion correction	-0.022553725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74680	16.46779	0.72099
y	-16.20584	14.42264	-1.78320
z	-10.13133	9.49032	-0.64100
μ [Debye]			5.15335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37068799	Eh
Final Single Point Energy	-1250.39324172
CPCM Dielectric	-0.02589002	Eh
Nuclear Repulsion	1670.90029616	Eh
Dispersion correction	-0.022553725	Eh

Report data

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