propisochlor_CONF6_water

Title:	propisochlor_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366132
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_CONF6_water
Cl	0.789127	1.689919	2.474852
O	-2.254460	-0.490945	-0.949857
O	-0.934169	2.648507	-0.171923
N	-0.129080	0.584082	-0.655198
C	0.954698	-0.349900	-0.605364
C	0.992033	-1.359495	0.356555
C	1.957499	-0.224283	-1.580292
C	-1.242044	0.265025	-1.543055
C	-0.073487	-1.570148	1.398570
C	2.075268	-2.241160	0.335231
C	-3.156043	0.185408	-0.068160
C	3.009348	-1.129187	-1.572856
C	-0.057751	1.803671	-0.068953
C	3.071271	-2.132648	-0.615608
C	1.922920	0.886072	-2.586784
C	-0.823264	-2.883016	1.189274
C	-4.061791	1.150936	-0.814856
C	-3.959152	-0.892142	0.633135
C	1.166483	2.109148	0.773439
H	-0.845303	-0.349858	-2.349905
H	-1.614245	1.191838	-1.982126
H	0.400622	-1.584996	2.382604
H	-0.775461	-0.738148	1.415385
H	2.130263	-3.024744	1.081693
H	-2.588259	0.735899	0.690608
H	3.790269	-1.041532	-2.317986
H	3.900547	-2.828172	-0.613246
H	0.991028	0.908714	-3.154671
H	2.029767	1.864583	-2.110817
H	2.740088	0.782513	-3.299408
H	-1.578020	-3.022871	1.963827
H	-0.148529	-3.738814	1.231696
H	-1.327110	-2.905850	0.223015
H	-3.513194	1.958538	-1.298921
H	-4.647456	0.630267	-1.574567
H	-4.757870	1.614155	-0.114930
H	-4.520748	-1.497378	-0.081523
H	-4.673562	-0.436146	1.318137
H	-3.319356	-1.554479	1.216978
H	1.361134	3.177600	0.731922
H	2.064915	1.569216	0.491381

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	1.792472
O2	C8	1.395837
O2	C11	1.430977
O3	C13	1.221662
N4	C13	1.355053
N4	C5	1.431566
N4	C8	1.459033
C5	C7	1.404234
C5	C6	1.394978
C6	C10	1.396849
C6	C9	1.505159
C7	C15	1.499036
C7	C12	1.387549
C8	H20	1.089262
C8	H21	1.091008
C9	H22	1.092393
C9	H23	1.088703
C9	C16	1.526300
C10	H24	1.083621
C10	C14	1.381265
C11	C17	1.519927
C11	H25	1.095969
C11	C18	1.515887
C12	C14	1.388197
C12	H26	1.082931
C13	C19	1.517132
C14	H27	1.082339
C15	H29	1.093364
C15	H28	1.091527
C15	H30	1.089184
C16	H33	1.089972
C16	H31	1.090481
C16	H32	1.090622
C17	H36	1.090410
C17	H34	1.089724
C17	H35	1.091449
C18	H39	1.090368
C18	H37	1.091988
C18	H38	1.089744
C19	H40	1.086831
C19	H41	1.085478

Solvation input


CPCM Dielectric	-0.02947943Eh
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	-1250.36061693	Eh
Nuclear Repulsion	1717.76724324	Eh
Electronic Energy	-2968.12786016	Eh
One Electron Energy	-5123.42508224	Eh
Two Electron Energy	2155.29722208	Eh
Potential Energy	-2496.39219475	Eh
Kinetic Energy	1246.03157783	Eh
Virial Ratio	2.00347426
Dispersion correction	-0.024806486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.82374	15.14388	1.32014
y	-11.20960	10.44788	-0.76173
z	-8.91684	8.08458	-0.83226
μ [Debye]			4.41400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36061693	Eh
Final Single Point Energy	-1250.38542341
CPCM Dielectric	-0.02947943	Eh
Nuclear Repulsion	1717.76724324	Eh
Dispersion correction	-0.024806486	Eh

Report data

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