propisochlor_CONF44_octanol

Title:	propisochlor_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366180
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_CONF44_octanol
Cl	0.684021	1.436733	2.761271
O	-2.211409	-0.326163	-1.176691
O	-0.874361	2.616504	0.214431
N	-0.101714	0.653968	-0.616113
C	0.912624	-0.351165	-0.660516
C	0.822802	-1.491012	0.142729
C	1.964463	-0.165546	-1.569552
C	-1.188709	0.526203	-1.580320
C	-0.302912	-1.708469	1.121089
C	1.818680	-2.459197	0.004937
C	-3.152848	0.173616	-0.224429
C	2.936919	-1.151203	-1.669385
C	-0.024624	1.743995	0.187446
C	2.860598	-2.295287	-0.889042
C	2.051351	1.076381	-2.406329
C	0.133567	-2.273298	2.467301
C	-4.018240	1.283213	-0.800515
C	-3.992912	-1.013691	0.202951
C	1.188428	1.859437	1.093058
H	-0.771914	0.081575	-2.483949
H	-1.543084	1.526363	-1.834584
H	-0.833267	-0.773711	1.293176
H	-1.033665	-2.385885	0.669996
H	1.776651	-3.358687	0.605741
H	-2.623177	0.555903	0.656395
H	3.759097	-1.021240	-2.362440
H	3.620677	-3.061273	-0.976904
H	2.964935	1.077578	-2.999547
H	1.212882	1.162516	-3.100931
H	2.055710	1.984660	-1.800065
H	0.906849	-1.657921	2.927600
H	0.514656	-3.291769	2.391807
H	-0.716253	-2.300794	3.150494
H	-4.760315	1.589343	-0.061957
H	-3.448140	2.175039	-1.060843
H	-4.551249	0.944488	-1.691209
H	-3.379335	-1.804657	0.636733
H	-4.545816	-1.433226	-0.640299
H	-4.717952	-0.707666	0.957437
H	1.518672	2.896000	1.102654
H	2.025219	1.220259	0.830548

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	1.793332
O2	C11	1.429297
O2	C8	1.391172
O3	C13	1.218217
N4	C13	1.356396
N4	C8	1.458622
N4	C5	1.428687
C5	C7	1.402557
C5	C6	1.397327
C6	C10	1.395759
C6	C9	1.507219
C7	C15	1.500043
C7	C12	1.388221
C8	H21	1.091124
C8	H20	1.089935
C9	H23	1.093790
C9	H22	1.088422
C9	C16	1.523756
C10	C14	1.382627
C10	H24	1.082504
C11	C17	1.520521
C11	H25	1.096606
C11	C18	1.515935
C12	H26	1.083140
C12	C14	1.386971
C13	C19	1.518208
C14	H27	1.082670
C15	H30	1.092037
C15	H29	1.092209
C15	H28	1.089286
C16	H31	1.090197
C16	H32	1.090051
C16	H33	1.090735
C17	H34	1.090806
C17	H35	1.090018
C17	H36	1.091865
C18	H37	1.090995
C18	H38	1.092146
C18	H39	1.090222
C19	H40	1.087941
C19	H41	1.085209

Solvation input


CPCM Dielectric	-0.02468917Eh
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	-1250.36955451	Eh
Nuclear Repulsion	1712.81015743	Eh
Electronic Energy	-2963.17971194	Eh
One Electron Energy	-5113.34561104	Eh
Two Electron Energy	2150.16589910	Eh
Potential Energy	-2496.40550710	Eh
Kinetic Energy	1246.03595259	Eh
Virial Ratio	2.00347791
Dispersion correction	-0.024435389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72877	12.90177	1.17301
y	-9.09451	8.34571	-0.74880
z	-8.30368	7.35640	-0.94727
μ [Debye]			4.27897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36955451	Eh
Final Single Point Energy	-1250.3939899
CPCM Dielectric	-0.02468917	Eh
Nuclear Repulsion	1712.81015743	Eh
Dispersion correction	-0.024435389	Eh

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