propisochlor_CONF186_octanol

Title:	propisochlor_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366199
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_CONF186_octanol
Cl	1.969988	3.210727	0.954420
O	-2.122442	0.341686	-1.027100
O	-0.814896	2.205772	1.198351
N	-0.337619	0.132385	0.439612
C	0.608826	-0.821356	-0.049323
C	0.837729	-1.986886	0.688216
C	1.251468	-0.589690	-1.273536
C	-1.737101	-0.153733	0.224128
C	0.230694	-2.229147	2.044416
C	1.711945	-2.937969	0.167289
C	-3.361733	-0.159222	-1.513698
C	2.126780	-1.560000	-1.750291
C	0.004356	1.342272	0.957323
C	2.351020	-2.729833	-1.041773
C	1.064408	0.682230	-2.045644
C	1.201161	-1.878731	3.169281
C	-4.545868	0.435191	-0.767792
C	-3.414241	0.157391	-2.994979
C	1.466734	1.540884	1.317660
H	-2.317592	0.286269	1.039281
H	-1.872347	-1.240258	0.263690
H	-0.690642	-1.663280	2.180693
H	-0.043142	-3.283414	2.124680
H	1.892150	-3.850758	0.723224
H	-3.377772	-1.251707	-1.386564
H	2.633544	-1.395984	-2.693537
H	3.026698	-3.479114	-1.434412
H	1.596599	1.517514	-1.582722
H	1.463248	0.577760	-3.053857
H	0.019289	0.971860	-2.128438
H	0.754294	-2.087264	4.142364
H	1.471768	-0.822368	3.149243
H	2.122529	-2.458190	3.095639
H	-4.540683	0.178372	0.292792
H	-4.557561	1.523586	-0.854553
H	-5.479704	0.055229	-1.184427
H	-3.406751	1.234853	-3.171902
H	-4.327420	-0.245602	-3.433467
H	-2.569257	-0.283554	-3.526215
H	2.154795	0.867064	0.817478
H	1.569461	1.388316	2.393226

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	1.781455
O2	C8	1.399821
O2	C11	1.422508
O3	C13	1.214455
N4	C8	1.444592
N4	C13	1.359705
N4	C5	1.429838
C5	C7	1.401911
C5	C6	1.398149
C6	C9	1.505477
C6	C10	1.392903
C7	C15	1.499641
C7	C12	1.391031
C8	H21	1.095625
C8	H20	1.093182
C9	C16	1.526407
C9	H23	1.092203
C9	H22	1.089788
C10	C14	1.383318
C10	H24	1.083846
C11	C18	1.515650
C11	H25	1.099974
C11	C17	1.520486
C12	C14	1.385926
C12	H26	1.083247
C13	C19	1.519157
C14	H27	1.082649
C15	H29	1.089257
C15	H28	1.093263
C15	H30	1.087665
C16	H32	1.090657
C16	H31	1.090902
C16	H33	1.090924
C17	H34	1.091248
C17	H35	1.091910
C17	H36	1.090874
C18	H37	1.091917
C18	H38	1.090216
C18	H39	1.091165
C19	H41	1.091179
C19	H40	1.085193

Solvation input


CPCM Dielectric	-0.02938937Eh
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	-1250.37001614	Eh
Nuclear Repulsion	1671.37818703	Eh
Electronic Energy	-2921.74820317	Eh
One Electron Energy	-5030.47222062	Eh
Two Electron Energy	2108.72401744	Eh
Potential Energy	-2496.41044547	Eh
Kinetic Energy	1246.04042933	Eh
Virial Ratio	2.00347468
Dispersion correction	-0.022032624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34612	16.41521	0.06909
y	-17.72310	14.77501	-2.94809
z	-5.51611	5.46633	-0.04978
μ [Debye]			7.49658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37001614	Eh
Final Single Point Energy	-1250.39204876
CPCM Dielectric	-0.02938937	Eh
Nuclear Repulsion	1671.37818703	Eh
Dispersion correction	-0.022032624	Eh

Report data

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