propisochlor_CONF204_water

Title:	propisochlor_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366150
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_CONF204_water
Cl	1.752153	3.089858	1.884517
O	-2.000651	0.516092	-1.311735
O	-0.796755	2.048841	1.039225
N	-0.153278	0.128525	0.043600
C	0.892190	-0.766449	-0.341292
C	1.229044	-1.824892	0.506727
C	1.535100	-0.575189	-1.571550
C	-1.524721	-0.238490	-0.226215
C	0.528555	-2.076496	1.814242
C	2.235670	-2.699475	0.101474
C	-3.420351	0.630911	-1.419550
C	2.536768	-1.467224	-1.935668
C	0.089808	1.280453	0.716268
C	2.885562	-2.523302	-1.106623
C	1.167660	0.553396	-2.487717
C	-0.472980	-3.225037	1.717458
C	-4.124601	-0.716344	-1.391656
C	-3.991600	1.595035	-0.391009
C	1.547251	1.524682	1.070630
H	-2.124587	-0.085968	0.675591
H	-1.532751	-1.306534	-0.456438
H	1.277265	-2.323240	2.570097
H	0.020087	-1.179151	2.167851
H	2.511272	-3.523907	0.748335
H	-3.567267	1.067609	-2.410139
H	3.049015	-1.330836	-2.880031
H	3.668707	-3.208038	-1.405316
H	1.843068	0.585936	-3.340826
H	0.155754	0.443253	-2.876016
H	1.216777	1.524104	-1.991737
H	-1.255901	-3.015658	0.988049
H	-0.954741	-3.398084	2.680294
H	0.017525	-4.153012	1.421280
H	-3.688695	-1.412120	-2.109864
H	-4.097679	-1.179722	-0.403448
H	-5.173627	-0.584629	-1.658322
H	-3.907886	1.217186	0.629239
H	-5.051866	1.754158	-0.589870
H	-3.498180	2.565793	-0.441449
H	2.180771	1.522300	0.185243
H	1.907406	0.744174	1.741355

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	1.775999
O2	C11	1.428410
O2	C8	1.405083
O3	C13	1.216846
N4	C8	1.445115
N4	C13	1.355917
N4	C5	1.429029
C5	C7	1.401231
C5	C6	1.397465
C6	C10	1.393708
C6	C9	1.504521
C7	C15	1.499359
C7	C12	1.389837
C8	H20	1.093781
C8	H21	1.092605
C9	H23	1.090324
C9	H22	1.092138
C9	C16	1.526953
C10	H24	1.083547
C10	C14	1.383074
C11	H25	1.092500
C11	C18	1.521104
C11	C17	1.520474
C12	C14	1.387182
C12	H26	1.082968
C13	C19	1.519658
C14	H27	1.082311
C15	H30	1.091184
C15	H29	1.089432
C15	H28	1.088591
C16	H33	1.090621
C16	H31	1.090340
C16	H32	1.090455
C17	H35	1.091787
C17	H36	1.090374
C17	H34	1.090844
C18	H39	1.090128
C18	H37	1.091185
C18	H38	1.090426
C19	H40	1.088698
C19	H41	1.090310

Solvation input


CPCM Dielectric	-0.03749578Eh
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	-1250.35915679	Eh
Nuclear Repulsion	1669.86452045	Eh
Electronic Energy	-2920.22367724	Eh
One Electron Energy	-5027.56922664	Eh
Two Electron Energy	2107.34554939	Eh
Potential Energy	-2496.40831711	Eh
Kinetic Energy	1246.04916032	Eh
Virial Ratio	2.00345893
Dispersion correction	-0.022302145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.12796	19.40512	0.27715
y	-19.15757	16.35481	-2.80276
z	-8.65802	7.99193	-0.66610
μ [Debye]			7.35629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35915679	Eh
Final Single Point Energy	-1250.38145894
CPCM Dielectric	-0.03749578	Eh
Nuclear Repulsion	1669.86452045	Eh
Dispersion correction	-0.022302145	Eh

Report data

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