propisochlor_CONF59_water

Title:	propisochlor_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366133
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_CONF59_water
Cl	1.743244	1.334317	2.480023
O	-2.420424	-0.362244	-1.113672
O	-1.339078	1.969322	1.335737
N	-0.516106	0.172911	0.222814
C	0.601955	-0.537695	-0.313527
C	1.163247	-1.574491	0.446636
C	1.076119	-0.219805	-1.590642
C	-1.811506	-0.486983	0.137003
C	0.624418	-1.942295	1.806912
C	2.220354	-2.291274	-0.106464
C	-3.037125	0.891555	-1.421073
C	2.143143	-0.956067	-2.098448
C	-0.393644	1.367800	0.849063
C	2.706665	-1.986847	-1.367511
C	0.481715	0.868394	-2.435081
C	1.677538	-2.391030	2.810994
C	-3.394812	0.840103	-2.893031
C	-4.266160	1.151260	-0.565305
C	1.001004	1.953721	0.971204
H	-2.439090	-0.130664	0.954290
H	-1.652851	-1.554556	0.284836
H	0.076227	-1.101754	2.231180
H	-0.114677	-2.740712	1.684736
H	2.673193	-3.099822	0.452142
H	-2.316877	1.704414	-1.269905
H	2.529814	-0.715646	-3.081233
H	3.531334	-2.554227	-1.779085
H	0.010294	1.661071	-1.857851
H	1.248302	1.325826	-3.059423
H	-0.277185	0.464547	-3.107440
H	1.218017	-2.539763	3.788216
H	2.463523	-1.643667	2.923273
H	2.148276	-3.333386	2.532706
H	-3.845857	1.783491	-3.199737
H	-2.515051	0.675768	-3.516438
H	-4.113914	0.044499	-3.097870
H	-4.035376	1.235734	0.496594
H	-5.008083	0.360993	-0.693443
H	-4.725195	2.093745	-0.865220
H	0.921410	3.033707	1.062923
H	1.669442	1.712988	0.150447

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	1.791959
O2	C8	1.396613
O2	C11	1.430674
O3	C13	1.221690
N4	C8	1.456326
N4	C13	1.354601
N4	C5	1.429225
C5	C7	1.398895
C5	C6	1.402798
C6	C9	1.508631
C6	C10	1.391824
C7	C12	1.392296
C7	C15	1.500190
C8	H20	1.090313
C8	H21	1.089375
C9	H22	1.089507
C9	C16	1.522697
C9	H23	1.094832
C10	H24	1.082060
C10	C14	1.385429
C11	C17	1.515667
C11	H25	1.096517
C11	C18	1.519971
C12	H26	1.083136
C12	C14	1.383594
C13	C19	1.517651
C14	H27	1.082309
C15	H29	1.089359
C15	H28	1.088012
C15	H30	1.091370
C16	H33	1.089529
C16	H31	1.090066
C16	H32	1.090381
C17	H34	1.089721
C17	H35	1.090698
C17	H36	1.091812
C18	H39	1.090385
C18	H37	1.089966
C18	H38	1.091509
C19	H41	1.085543
C19	H40	1.086792

Solvation input


CPCM Dielectric	-0.02976038Eh
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	-1250.35945967	Eh
Nuclear Repulsion	1706.78565914	Eh
Electronic Energy	-2957.14511882	Eh
One Electron Energy	-5101.31968517	Eh
Two Electron Energy	2144.17456635	Eh
Potential Energy	-2496.39816172	Eh
Kinetic Energy	1246.03870205	Eh
Virial Ratio	2.00346760
Dispersion correction	-0.024079718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58340	14.28948	0.70609
y	-5.44209	4.94894	-0.49315
z	-12.84418	11.55625	-1.28793
μ [Debye]			3.93816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35945967	Eh
Final Single Point Energy	-1250.38353939
CPCM Dielectric	-0.02976038	Eh
Nuclear Repulsion	1706.78565914	Eh
Dispersion correction	-0.024079718	Eh

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