propisochlor_CONF204_octanol

Title:	propisochlor_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366196
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_octanol
Cl	1.770295	3.089551	1.883356
O	-1.995905	0.509623	-1.306106
O	-0.787152	2.052180	1.057517
N	-0.156372	0.127341	0.058548
C	0.884516	-0.767778	-0.335454
C	1.227297	-1.829336	0.507239
C	1.522206	-0.573400	-1.568597
C	-1.530071	-0.230915	-0.209787
C	0.535163	-2.085844	1.818391
C	2.233967	-2.700812	0.095416
C	-3.412025	0.630286	-1.429976
C	2.523470	-1.463121	-1.939443
C	0.092300	1.283389	0.729510
C	2.878197	-2.520423	-1.114728
C	1.149673	0.558897	-2.477765
C	-0.452562	-3.247196	1.731666
C	-4.124987	-0.714039	-1.409537
C	-3.992625	1.600972	-0.412424
C	1.554682	1.525756	1.071527
H	-2.129433	-0.056767	0.688644
H	-1.548257	-1.303346	-0.422020
H	1.289202	-2.319072	2.573705
H	0.016219	-1.193897	2.170628
H	2.515366	-3.526237	0.739069
H	-3.544380	1.065224	-2.424012
H	3.031197	-1.324861	-2.886252
H	3.661097	-3.203784	-1.418487
H	1.798088	0.576533	-3.352417
H	0.122280	0.472461	-2.829894
H	1.235848	1.530961	-1.988252
H	-1.238465	-3.054128	1.000611
H	-0.932496	-3.418341	2.696037
H	0.047286	-4.172881	1.442750
H	-3.685664	-1.413430	-2.122844
H	-4.113197	-1.178084	-0.420933
H	-5.170880	-0.577597	-1.687960
H	-3.931969	1.225428	0.610603
H	-5.047957	1.771420	-0.630058
H	-3.488033	2.566828	-0.453840
H	2.181858	1.521725	0.181479
H	1.921189	0.745025	1.738568

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	1.775108
O2	C11	1.426639
O2	C8	1.402609
O3	C13	1.213286
N4	C8	1.444784
N4	C13	1.359586
N4	C5	1.428259
C5	C7	1.401811
C5	C6	1.398047
C6	C10	1.393719
C6	C9	1.504648
C7	C15	1.499154
C7	C12	1.389842
C8	H20	1.093956
C8	H21	1.093381
C9	H22	1.092460
C9	C16	1.527043
C9	H23	1.090387
C10	H24	1.083882
C10	C14	1.382758
C11	H25	1.093067
C11	C18	1.521427
C11	C17	1.521822
C12	C14	1.387038
C12	H26	1.083213
C13	C19	1.521275
C14	H27	1.082675
C15	H30	1.091768
C15	H29	1.089496
C15	H28	1.088930
C16	H33	1.090969
C16	H31	1.090578
C16	H32	1.090706
C17	H35	1.092161
C17	H36	1.090884
C17	H34	1.091311
C18	H39	1.090507
C18	H37	1.091465
C18	H38	1.090937
C19	H40	1.088830
C19	H41	1.090327

Solvation input


CPCM Dielectric	-0.02985553Eh
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	-1250.36899509	Eh
Nuclear Repulsion	1669.10848741	Eh
Electronic Energy	-2919.47748250	Eh
One Electron Energy	-5025.96375460	Eh
Two Electron Energy	2106.48627211	Eh
Potential Energy	-2496.40828684	Eh
Kinetic Energy	1246.03929175	Eh
Virial Ratio	2.00347477
Dispersion correction	-0.022269827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19370	19.39601	0.20231
y	-19.13940	16.51674	-2.62266
z	-8.72769	8.05896	-0.66872
μ [Debye]			6.89876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36899509	Eh
Final Single Point Energy	-1250.39126492
CPCM Dielectric	-0.02985553	Eh
Nuclear Repulsion	1669.10848741	Eh
Dispersion correction	-0.022269827	Eh

Report data

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