propisochlor_CONF10_octanol

Title:	propisochlor_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366216
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_CONF10_octanol
Cl	1.970883	1.531331	2.256937
O	-2.409208	-0.377226	-0.976578
O	-1.184986	2.077183	1.218041
N	-0.400084	0.218788	0.183699
C	0.718172	-0.520754	-0.313155
C	1.337402	-1.458061	0.520031
C	1.161904	-0.298978	-1.624743
C	-1.695893	-0.449392	0.217059
C	0.866698	-1.763709	1.917888
C	2.435256	-2.158333	0.022562
C	-3.075866	0.849090	-1.280613
C	2.262252	-1.017393	-2.078740
C	-0.257412	1.451043	0.736785
C	2.898206	-1.939815	-1.261403
C	0.491669	0.688063	-2.534380
C	0.260813	-3.160260	2.038656
C	-3.575654	0.716834	-2.706002
C	-4.221695	1.134553	-0.322796
C	1.137227	2.052960	0.759608
H	-2.257350	-0.067510	1.071232
H	-1.515282	-1.509816	0.385445
H	1.718911	-1.687766	2.597031
H	0.144781	-1.024132	2.262568
H	2.936720	-2.876422	0.660848
H	-2.360690	1.679868	-1.241639
H	2.626108	-0.849405	-3.085082
H	3.759182	-2.484414	-1.627835
H	1.069556	0.818356	-3.448596
H	-0.503834	0.349890	-2.823020
H	0.375795	1.673950	-2.081449
H	0.985469	-3.935807	1.787677
H	-0.598763	-3.287863	1.379479
H	-0.075863	-3.342909	3.060027
H	-4.312378	-0.084230	-2.795790
H	-4.052415	1.644469	-3.023568
H	-2.760653	0.509976	-3.401453
H	-4.955478	0.326023	-0.335818
H	-4.729496	2.052481	-0.622728
H	-3.891443	1.280404	0.705746
H	1.046366	3.135838	0.795189
H	1.766277	1.775851	-0.081227

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	1.791389
O2	C8	1.392406
O2	C11	1.428538
O3	C13	1.218217
N4	C8	1.458320
N4	C13	1.358202
N4	C5	1.429784
C5	C7	1.402265
C5	C6	1.398638
C6	C10	1.393965
C6	C9	1.506316
C7	C15	1.500301
C7	C12	1.390323
C8	H20	1.091183
C8	H21	1.088794
C9	H23	1.089469
C9	C16	1.527101
C9	H22	1.092369
C10	H24	1.083756
C10	C14	1.382259
C11	H25	1.096899
C11	C17	1.516250
C11	C18	1.520469
C12	H26	1.083206
C12	C14	1.386845
C13	C19	1.519159
C14	H27	1.082654
C15	H28	1.089367
C15	H30	1.091122
C15	H29	1.090275
C16	H31	1.090683
C16	H32	1.090719
C16	H33	1.090830
C17	H36	1.091178
C17	H35	1.090255
C17	H34	1.092029
C18	H38	1.091060
C18	H39	1.090063
C18	H37	1.091938
C19	H41	1.086046
C19	H40	1.087266

Solvation input


CPCM Dielectric	-0.02386649Eh
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	-1250.36964001	Eh
Nuclear Repulsion	1704.91452321	Eh
Electronic Energy	-2955.28416322	Eh
One Electron Energy	-5097.46827783	Eh
Two Electron Energy	2142.18411461	Eh
Potential Energy	-2496.39735214	Eh
Kinetic Energy	1246.02771213	Eh
Virial Ratio	2.00348462
Dispersion correction	-0.024013680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32047	17.95337	0.63290
y	-8.11544	7.56215	-0.55329
z	-12.65485	11.53557	-1.11928
μ [Debye]			3.55805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36964001	Eh
Final Single Point Energy	-1250.39365369
CPCM Dielectric	-0.02386649	Eh
Nuclear Repulsion	1704.91452321	Eh
Dispersion correction	-0.024013680	Eh

Report data

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