propisochlor_CONF116_water

Title:	propisochlor_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366162
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_CONF116_water
Cl	0.280780	3.250781	0.860140
O	-2.225653	-0.049258	-0.230411
O	1.073942	0.229968	2.234424
N	0.045263	0.003114	0.239664
C	0.894235	-1.095250	-0.107762
C	2.002072	-0.846598	-0.921338
C	0.593383	-2.378683	0.358678
C	-0.979554	0.402076	-0.693750
C	2.374711	0.535049	-1.388717
C	2.814347	-1.921881	-1.275204
C	-3.345098	0.586266	-0.844686
C	1.428948	-3.424973	-0.019084
C	0.253411	0.627004	1.422571
C	2.531550	-3.201127	-0.829620
C	-0.578478	-2.639420	1.256295
C	3.400754	1.196299	-0.471109
C	-3.539581	0.125124	-2.279508
C	-4.553341	0.282507	0.016663
C	-0.533831	1.890734	1.703498
H	-0.721591	-0.033753	-1.662000
H	-0.988290	1.490333	-0.820796
H	2.794212	0.461686	-2.393928
H	1.497967	1.178024	-1.470509
H	3.675489	-1.746567	-1.909067
H	-3.173824	1.671988	-0.843591
H	1.209536	-4.427245	0.327673
H	3.168364	-4.028188	-1.115705
H	-0.432279	-2.191009	2.240900
H	-1.505358	-2.236343	0.853099
H	-0.716658	-3.709310	1.403541
H	3.686595	2.174567	-0.858349
H	4.305179	0.591419	-0.394485
H	3.011506	1.340168	0.536208
H	-3.698927	-0.953839	-2.326828
H	-4.414376	0.612755	-2.710797
H	-2.686897	0.373321	-2.913213
H	-5.434689	0.777010	-0.390781
H	-4.414168	0.639521	1.037903
H	-4.757529	-0.789343	0.050537
H	-0.501922	2.099547	2.769063
H	-1.569927	1.859602	1.379185

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	1.795709
O2	C8	1.403976
O2	C11	1.426318
O3	C13	1.220661
N4	C5	1.431035
N4	C13	1.353452
N4	C8	1.442457
C5	C7	1.398313
C5	C6	1.396795
C6	C10	1.393286
C6	C9	1.505407
C7	C12	1.391257
C7	C15	1.498986
C8	H21	1.095683
C8	H20	1.092703
C9	C16	1.527095
C9	H22	1.091702
C9	H23	1.090315
C10	H24	1.083551
C10	C14	1.383831
C11	H25	1.099149
C11	C18	1.514610
C11	C17	1.519602
C12	H26	1.083019
C12	C14	1.386653
C13	C19	1.515151
C14	H27	1.082315
C15	H28	1.091739
C15	H30	1.088779
C15	H29	1.088184
C16	H33	1.089449
C16	H32	1.090750
C16	H31	1.090261
C17	H36	1.090988
C17	H34	1.091692
C17	H35	1.090441
C18	H39	1.091651
C18	H37	1.089641
C18	H38	1.090761
C19	H40	1.086301
C19	H41	1.086114

Solvation input


CPCM Dielectric	-0.03313091Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.36017298	Eh
Nuclear Repulsion	1686.57632210	Eh
Electronic Energy	-2936.93649508	Eh
One Electron Energy	-5061.19886249	Eh
Two Electron Energy	2124.26236741	Eh
Potential Energy	-2496.41387851	Eh
Kinetic Energy	1246.05370552	Eh
Virial Ratio	2.00345608
Dispersion correction	-0.022735445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26595	10.44929	-1.81666
y	-8.55492	8.85225	0.29732
z	-10.29092	8.45295	-1.83797
μ [Debye]			6.61200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36017298	Eh
Final Single Point Energy	-1250.38290843
CPCM Dielectric	-0.03313091	Eh
Nuclear Repulsion	1686.5763221	Eh
Dispersion correction	-0.022735445	Eh

Report data

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