propisochlor_CONF32_octanol

Title:	propisochlor_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366186
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_CONF32_octanol
Cl	2.244361	2.427733	0.974019
O	-2.270138	-0.368403	-1.227060
O	-1.110677	2.400288	0.676964
N	-0.261413	0.559442	-0.337219
C	0.738357	-0.457459	-0.413398
C	0.620722	-1.624664	0.351678
C	1.795077	-0.276093	-1.315820
C	-1.256700	0.570610	-1.401364
C	-0.497257	-1.856839	1.336367
C	1.591064	-2.611693	0.193581
C	-3.336349	-0.016599	-0.343847
C	2.747284	-1.282987	-1.432460
C	-0.266815	1.523282	0.617840
C	2.644750	-2.445565	-0.687844
C	1.913837	0.938210	-2.189331
C	-0.006797	-2.165725	2.747854
C	-4.229345	1.058494	-0.940989
C	-4.108403	-1.291745	-0.074549
C	0.859890	1.501129	1.634422
H	-0.753422	0.301440	-2.329893
H	-1.631837	1.588981	-1.511243
H	-1.162726	-0.996179	1.377468
H	-1.108500	-2.691165	0.981007
H	1.516416	-3.528329	0.766001
H	-2.928100	0.346661	0.606411
H	3.574032	-1.152685	-2.120629
H	3.389614	-3.224104	-0.793592
H	2.957123	1.236192	-2.292017
H	1.544108	0.724253	-3.194952
H	1.362012	1.797721	-1.816871
H	-0.854914	-2.305308	3.419632
H	0.600528	-1.352246	3.148142
H	0.590903	-3.076561	2.788347
H	-5.041514	1.290468	-0.251026
H	-3.697973	1.992560	-1.127886
H	-4.671935	0.723146	-1.880777
H	-3.475750	-2.055262	0.379612
H	-4.531526	-1.701020	-0.993691
H	-4.931994	-1.093848	0.611675
H	1.220971	0.510112	1.889614
H	0.527187	2.004596	2.538487

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	1.792062
O2	C11	1.428509
O2	C8	1.392546
O3	C13	1.218498
N4	C5	1.428086
N4	C13	1.356891
N4	C8	1.457095
C5	C7	1.401398
C5	C6	1.400552
C6	C10	1.393120
C6	C9	1.507778
C7	C15	1.500552
C7	C12	1.390733
C8	H20	1.089912
C8	H21	1.090817
C9	H22	1.088703
C9	H23	1.093617
C9	C16	1.525863
C10	C14	1.383750
C10	H24	1.083263
C11	C18	1.514789
C11	C17	1.519818
C11	H25	1.096182
C12	H26	1.083544
C12	C14	1.384397
C13	C19	1.517694
C14	H27	1.082649
C15	H28	1.089855
C15	H30	1.087197
C15	H29	1.092589
C16	H32	1.091248
C16	H33	1.090187
C16	H31	1.090904
C17	H34	1.090633
C17	H35	1.090764
C17	H36	1.091579
C18	H39	1.090123
C18	H37	1.090628
C18	H38	1.091495
C19	H40	1.085181
C19	H41	1.086970

Solvation input


CPCM Dielectric	-0.02466529Eh
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	-1250.36935529	Eh
Nuclear Repulsion	1707.64671606	Eh
Electronic Energy	-2958.01607134	Eh
One Electron Energy	-5102.88832903	Eh
Two Electron Energy	2144.87225768	Eh
Potential Energy	-2496.41487583	Eh
Kinetic Energy	1246.04552054	Eh
Virial Ratio	2.00347005
Dispersion correction	-0.024077389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.12594	19.34848	0.22254
y	-14.20268	12.77482	-1.42786
z	-1.01065	1.15456	0.14391
μ [Debye]			3.69132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36935529	Eh
Final Single Point Energy	-1250.39343267
CPCM Dielectric	-0.02466529	Eh
Nuclear Repulsion	1707.64671606	Eh
Dispersion correction	-0.024077389	Eh

Report data

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