propisochlor_CONF12_octanol

Title:	propisochlor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366209
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_CONF12_octanol
Cl	2.004968	1.613854	2.250504
O	-2.342383	-0.252215	-1.017440
O	-1.108859	2.171575	1.122845
N	-0.342115	0.263833	0.169425
C	0.763164	-0.507269	-0.308118
C	1.355053	-1.446156	0.542919
C	1.214985	-0.321275	-1.622918
C	-1.653221	-0.375632	0.186303
C	0.872536	-1.713939	1.944882
C	2.433999	-2.185344	0.060199
C	-3.336111	0.774271	-1.088203
C	2.296597	-1.076824	-2.061039
C	-0.185274	1.511049	0.680549
C	2.905133	-2.002131	-1.226307
C	0.569547	0.661269	-2.555179
C	0.229853	-3.091748	2.089738
C	-3.484362	1.163968	-2.544684
C	-4.645638	0.278836	-0.499184
C	1.219859	2.087070	0.711385
H	-2.219626	0.012702	1.035594
H	-1.487780	-1.439618	0.352854
H	1.724361	-1.647782	2.625738
H	0.168799	-0.949559	2.272366
H	2.913346	-2.907292	0.710951
H	-3.002589	1.651016	-0.524314
H	2.665897	-0.937140	-3.069693
H	3.750119	-2.577652	-1.582390
H	0.467732	1.657180	-2.121182
H	1.155806	0.763256	-3.467292
H	-0.429827	0.335713	-2.843401
H	-0.630244	-3.209173	1.429267
H	-0.115850	-3.245883	3.112874
H	0.934311	-3.891445	1.857449
H	-3.793029	0.314066	-3.157070
H	-4.243032	1.940557	-2.648658
H	-2.551557	1.559086	-2.949929
H	-5.031852	-0.574883	-1.059951
H	-5.398425	1.068140	-0.527179
H	-4.533607	-0.022713	0.544318
H	1.150150	3.171886	0.697690
H	1.864416	1.761495	-0.099445

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	1.791429
O2	C8	1.392542
O2	C11	1.430446
O3	C13	1.218577
N4	C8	1.458835
N4	C13	1.356980
N4	C5	1.429786
C5	C7	1.402653
C5	C6	1.398608
C6	C10	1.394110
C6	C9	1.506662
C7	C15	1.500364
C7	C12	1.390212
C8	H21	1.089576
C8	H20	1.092206
C9	H23	1.089389
C9	C16	1.527214
C9	H22	1.092496
C10	H24	1.083725
C10	C14	1.382256
C11	H25	1.094481
C11	C17	1.514985
C11	C18	1.518967
C12	H26	1.083179
C12	C14	1.386826
C13	C19	1.518930
C14	H27	1.082599
C15	H29	1.089060
C15	H28	1.091127
C15	H30	1.089866
C16	H33	1.090750
C16	H31	1.090769
C16	H32	1.090906
C17	H34	1.092074
C17	H36	1.091085
C17	H35	1.090633
C18	H37	1.091997
C18	H39	1.091961
C18	H38	1.091088
C19	H41	1.085771
C19	H40	1.087140

Solvation input


CPCM Dielectric	-0.02339490Eh
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	-1250.36887813	Eh
Nuclear Repulsion	1694.46039382	Eh
Electronic Energy	-2944.82927196	Eh
One Electron Energy	-5076.66489421	Eh
Two Electron Energy	2131.83562225	Eh
Potential Energy	-2496.40251529	Eh
Kinetic Energy	1246.03363716	Eh
Virial Ratio	2.00347923
Dispersion correction	-0.023365493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.42419	18.85604	0.43185
y	-9.50145	8.75595	-0.74550
z	-12.25790	11.29846	-0.95943
μ [Debye]			3.27761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36887813	Eh
Final Single Point Energy	-1250.39224363
CPCM Dielectric	-0.0233949	Eh
Nuclear Repulsion	1694.46039382	Eh
Dispersion correction	-0.023365493	Eh

Report data

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