propisochlor_CONF21_octanol

Title:	propisochlor_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366195
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_CONF21_octanol
Cl	1.938793	1.757171	2.146410
O	-2.448815	-0.366236	-0.923899
O	-1.225565	2.055191	1.103655
N	-0.378681	0.182516	0.155511
C	0.760041	-0.554752	-0.296885
C	1.411863	-1.412722	0.594162
C	1.178634	-0.425946	-1.629170
C	-1.660959	-0.512644	0.213077
C	0.956350	-1.636585	2.012196
C	2.521408	-2.121425	0.135094
C	-3.436029	0.668596	-0.938560
C	2.289149	-1.151395	-2.044779
C	-0.277358	1.444526	0.642346
C	2.961105	-1.990938	-1.168694
C	0.468230	0.472076	-2.597548
C	0.353912	-3.025726	2.214529
C	-3.004476	1.817275	-1.834517
C	-4.739265	0.053475	-1.413968
C	1.089173	2.105271	0.608245
H	-2.192042	-0.202222	1.116761
H	-1.435505	-1.574639	0.302174
H	1.814951	-1.522151	2.677722
H	0.234628	-0.881135	2.320752
H	3.046833	-2.779327	0.817539
H	-3.580350	1.044211	0.080405
H	2.631184	-1.056071	-3.068101
H	3.829134	-2.542751	-1.506627
H	-0.559853	0.151524	-2.762488
H	0.430911	1.508451	-2.255195
H	0.972529	0.468498	-3.563064
H	-0.515013	-3.186478	1.575284
H	0.032548	-3.156698	3.248703
H	1.075936	-3.812576	1.992287
H	-2.062004	2.260181	-1.513960
H	-2.892896	1.490768	-2.870620
H	-3.757169	2.607161	-1.816406
H	-4.640448	-0.357678	-2.420919
H	-5.527002	0.807514	-1.440311
H	-5.069027	-0.746187	-0.748850
H	0.952042	3.182187	0.546223
H	1.730336	1.780354	-0.206144

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	1.791362
O2	C8	1.390995
O2	C11	1.430274
O3	C13	1.218530
N4	C13	1.356445
N4	C8	1.459725
N4	C5	1.430005
C5	C7	1.402424
C5	C6	1.398195
C6	C10	1.394308
C6	C9	1.506130
C7	C15	1.499624
C7	C12	1.390054
C8	H20	1.093186
C8	H21	1.089312
C9	H23	1.089401
C9	C16	1.527607
C9	H22	1.092344
C10	H24	1.083807
C10	C14	1.382108
C11	H25	1.095539
C11	C17	1.519355
C11	C18	1.517501
C12	H26	1.083172
C12	C14	1.387041
C13	C19	1.518273
C14	H27	1.082668
C15	H30	1.089289
C15	H29	1.092095
C15	H28	1.089456
C16	H33	1.090799
C16	H31	1.090645
C16	H32	1.090846
C17	H35	1.092047
C17	H36	1.091235
C17	H34	1.089576
C18	H37	1.092136
C18	H39	1.091139
C18	H38	1.090779
C19	H41	1.086228
C19	H40	1.087382

Solvation input


CPCM Dielectric	-0.02354861Eh
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	-1250.36835149	Eh
Nuclear Repulsion	1700.03903179	Eh
Electronic Energy	-2950.40738328	Eh
One Electron Energy	-5087.80506648	Eh
Two Electron Energy	2137.39768320	Eh
Potential Energy	-2496.39892282	Eh
Kinetic Energy	1246.03057133	Eh
Virial Ratio	2.00348128
Dispersion correction	-0.024094727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.14869	17.65068	0.50199
y	-9.12692	8.35591	-0.77101
z	-12.15758	11.22170	-0.93588
μ [Debye]			3.33577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36835149	Eh
Final Single Point Energy	-1250.39244621
CPCM Dielectric	-0.02354861	Eh
Nuclear Repulsion	1700.03903179	Eh
Dispersion correction	-0.024094727	Eh

Report data

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