propisochlor_CONF35_octanol

Title:	propisochlor_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366184
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_CONF35_octanol
Cl	2.315522	1.588793	2.255732
O	-2.204431	0.497038	-1.064183
O	-0.317878	3.144618	0.833284
N	-0.266683	0.966006	0.200856
C	0.482009	-0.170954	-0.226497
C	0.674773	-1.244515	0.647977
C	0.956280	-0.204149	-1.546264
C	-1.720198	0.831114	0.197638
C	0.149793	-1.266225	2.059400
C	1.368069	-2.359143	0.178578
C	-2.600671	-0.864978	-1.250510
C	1.642422	-1.335567	-1.972498
C	0.312765	2.141145	0.547893
C	1.847859	-2.407673	-1.117443
C	0.772435	0.951512	-2.484589
C	-0.984557	-2.271032	2.247582
C	-3.994951	-1.099075	-0.694397
C	-2.526123	-1.157842	-2.734248
C	1.829489	2.169185	0.631229
H	-2.142934	1.786434	0.502321
H	-2.003895	0.085343	0.946139
H	0.970160	-1.532216	2.730395
H	-0.179783	-0.275423	2.370245
H	1.533824	-3.198003	0.844639
H	-1.896467	-1.524947	-0.729406
H	2.016913	-1.376724	-2.988117
H	2.383648	-3.281848	-1.465282
H	1.449880	1.777241	-2.250116
H	0.989551	0.648403	-3.508409
H	-0.238925	1.351406	-2.462300
H	-1.338446	-2.259797	3.279500
H	-0.661162	-3.288416	2.022784
H	-1.837105	-2.048955	1.603946
H	-4.735468	-0.488709	-1.215342
H	-4.278948	-2.145882	-0.812914
H	-4.055369	-0.867073	0.370917
H	-3.201743	-0.515417	-3.302760
H	-2.813532	-2.192470	-2.924416
H	-1.514500	-1.020006	-3.119149
H	2.166587	3.197685	0.533065
H	2.344061	1.552930	-0.099274

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	1.792231
O2	C8	1.392221
O2	C11	1.430668
O3	C13	1.219064
N4	C8	1.459764
N4	C13	1.355414
N4	C5	1.426832
C5	C7	1.402790
C5	C6	1.397997
C6	C9	1.506051
C6	C10	1.394055
C7	C15	1.499935
C7	C12	1.390170
C8	H20	1.088197
C8	H21	1.094035
C9	H22	1.092697
C9	H23	1.089465
C9	C16	1.527023
C10	C14	1.382832
C10	H24	1.083881
C11	C17	1.519237
C11	C18	1.514201
C11	H25	1.096819
C12	C14	1.386627
C12	H26	1.083245
C13	C19	1.519270
C14	H27	1.082702
C15	H30	1.087778
C15	H29	1.089597
C15	H28	1.093498
C16	H32	1.090958
C16	H33	1.091065
C16	H31	1.090971
C17	H36	1.091957
C17	H35	1.091103
C17	H34	1.091923
C18	H39	1.091113
C18	H38	1.090515
C18	H37	1.091961
C19	H41	1.085444
C19	H40	1.086777

Solvation input


CPCM Dielectric	-0.02529403Eh
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	-1250.36737529	Eh
Nuclear Repulsion	1726.96987391	Eh
Electronic Energy	-2977.33724921	Eh
One Electron Energy	-5141.23307026	Eh
Two Electron Energy	2163.89582105	Eh
Potential Energy	-2496.40943328	Eh
Kinetic Energy	1246.04205798	Eh
Virial Ratio	2.00347125
Dispersion correction	-0.025436958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.09000	19.27803	0.18803
y	-17.59831	15.33895	-2.25935
z	-12.31570	11.45304	-0.86266
μ [Debye]			6.16574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36737529	Eh
Final Single Point Energy	-1250.39281225
CPCM Dielectric	-0.02529403	Eh
Nuclear Repulsion	1726.96987391	Eh
Dispersion correction	-0.025436958	Eh

Report data

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