propisochlor_CONF197_water

Title:	propisochlor_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366151
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_CONF197_water
Cl	2.475403	3.184095	1.520862
O	-2.295219	0.490460	-0.913579
O	-0.338410	2.743281	1.052049
N	-0.294458	0.594602	0.327868
C	0.471868	-0.509853	-0.154419
C	0.715593	-1.598964	0.686552
C	0.925588	-0.488700	-1.481321
C	-1.733269	0.432980	0.369329
C	0.251493	-1.651018	2.117942
C	1.416999	-2.686893	0.169913
C	-3.176804	-0.583406	-1.250646
C	1.621060	-1.594615	-1.955874
C	0.288482	1.741536	0.762702
C	1.862703	-2.689258	-1.139164
C	0.706517	0.692182	-2.380373
C	-0.820588	-2.712996	2.351963
C	-4.000044	-0.118874	-2.433972
C	-2.421098	-1.863872	-1.563158
C	1.800227	1.657121	0.916656
H	-2.148285	1.221093	0.997995
H	-1.955389	-0.522937	0.849488
H	1.113436	-1.875357	2.751043
H	-0.117867	-0.678939	2.445411
H	1.618476	-3.538017	0.809489
H	-3.852361	-0.768905	-0.405769
H	1.975879	-1.596436	-2.978997
H	2.404986	-3.542479	-1.525646
H	-0.335129	1.002755	-2.408586
H	1.289522	1.559479	-2.061753
H	1.014192	0.456898	-3.397858
H	-1.712315	-2.526762	1.751963
H	-1.122570	-2.726405	3.399505
H	-0.455999	-3.709578	2.101134
H	-4.715628	-0.891117	-2.715348
H	-4.561992	0.786225	-2.201172
H	-3.367792	0.080709	-3.301458
H	-1.755890	-1.731462	-2.418564
H	-3.128361	-2.657584	-1.807922
H	-1.826245	-2.213816	-0.717644
H	2.293820	1.429331	-0.025771
H	2.057848	0.870179	1.625546

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	1.775550
O2	C11	1.429683
O2	C8	1.401765
O3	C13	1.216638
N4	C5	1.428173
N4	C13	1.358071
N4	C8	1.448454
C5	C7	1.402490
C5	C6	1.397425
C6	C9	1.505648
C6	C10	1.393727
C7	C15	1.500256
C7	C12	1.389939
C8	H20	1.090221
C8	H21	1.092551
C9	H22	1.092745
C9	H23	1.090229
C9	C16	1.527063
C10	C14	1.382874
C10	H24	1.083542
C11	C17	1.514521
C11	H25	1.097545
C11	C18	1.519325
C12	C14	1.386957
C12	H26	1.082904
C13	C19	1.521907
C14	H27	1.082324
C15	H30	1.088714
C15	H29	1.092528
C15	H28	1.087326
C16	H33	1.090420
C16	H31	1.090807
C16	H32	1.090283
C17	H36	1.091837
C17	H35	1.090498
C17	H34	1.089767
C18	H37	1.091675
C18	H39	1.091423
C18	H38	1.090921
C19	H40	1.087976
C19	H41	1.090033

Solvation input


CPCM Dielectric	-0.03644238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35895702	Eh
Nuclear Repulsion	1692.10099031	Eh
Electronic Energy	-2942.45994732	Eh
One Electron Energy	-5071.41308783	Eh
Two Electron Energy	2128.95314051	Eh
Potential Energy	-2496.40482040	Eh
Kinetic Energy	1246.04586338	Eh
Virial Ratio	2.00346142
Dispersion correction	-0.024159491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51086	19.42490	-0.08595
y	-24.96461	21.50490	-3.45971
z	-10.12628	9.71966	-0.40662
μ [Debye]			8.85710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35895702	Eh
Final Single Point Energy	-1250.38311651
CPCM Dielectric	-0.03644238	Eh
Nuclear Repulsion	1692.10099031	Eh
Dispersion correction	-0.024159491	Eh

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