propisochlor_CONF106_water

Title:	propisochlor_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366165
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_CONF106_water
Cl	1.387390	3.196847	1.686726
O	-2.329294	-0.425726	-0.990706
O	-1.054853	1.714759	1.324925
N	-0.277747	-0.100660	0.220578
C	0.846121	-0.852488	-0.245399
C	1.469828	-1.751448	0.626253
C	1.279159	-0.693488	-1.568649
C	-1.591955	-0.730255	0.153694
C	1.031909	-1.953999	2.052606
C	2.542312	-2.500768	0.146351
C	-3.230597	0.685211	-0.942093
C	2.351631	-1.462528	-2.007355
C	-0.123363	1.088327	0.853997
C	2.978679	-2.362506	-1.158762
C	0.626593	0.278621	-2.505524
C	0.285169	-3.270029	2.254196
C	-2.671824	1.865765	-1.717727
C	-4.559159	0.226646	-1.513080
C	1.311568	1.582896	0.948164
H	-2.147356	-0.493123	1.064495
H	-1.418154	-1.805149	0.134644
H	1.919490	-1.950265	2.689207
H	0.407770	-1.129540	2.397346
H	3.039947	-3.195940	0.812143
H	-3.384611	0.977572	0.101878
H	2.701316	-1.348793	-3.025960
H	3.814220	-2.950141	-1.516502
H	-0.362011	-0.061802	-2.812613
H	0.501895	1.265256	-2.057722
H	1.225169	0.398085	-3.407042
H	0.902516	-4.124084	1.973373
H	-0.627743	-3.309292	1.659274
H	0.005208	-3.393971	3.300660
H	-3.370236	2.702521	-1.676712
H	-1.720708	2.213554	-1.315269
H	-2.522795	1.609667	-2.768502
H	-4.975657	-0.600826	-0.937496
H	-4.455405	-0.094482	-2.551445
H	-5.281201	1.043305	-1.489800
H	1.772088	1.643822	-0.036888
H	1.911684	0.907334	1.557404

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	1.776531
O2	C8	1.395012
O2	C11	1.431395
O3	C13	1.217318
N4	C8	1.458769
N4	C13	1.356003
N4	C5	1.430196
C5	C7	1.401354
C5	C6	1.398898
C6	C9	1.505750
C6	C10	1.393560
C7	C15	1.499524
C7	C12	1.390713
C8	H20	1.092822
C8	H21	1.089021
C9	C16	1.526497
C9	H23	1.090013
C9	H22	1.092280
C10	C14	1.383059
C10	H24	1.083598
C11	C18	1.517032
C11	H25	1.095021
C11	C17	1.519060
C12	H26	1.082946
C12	C14	1.386816
C13	C19	1.520688
C14	H27	1.082322
C15	H30	1.088715
C15	H29	1.090653
C15	H28	1.089738
C16	H31	1.090591
C16	H33	1.090333
C16	H32	1.090359
C17	H35	1.089748
C17	H36	1.091753
C17	H34	1.090698
C18	H39	1.090330
C18	H38	1.091829
C18	H37	1.090632
C19	H40	1.089090
C19	H41	1.089815

Solvation input


CPCM Dielectric	-0.03213894Eh
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	-1250.36029233	Eh
Nuclear Repulsion	1679.29635253	Eh
Electronic Energy	-2929.65664486	Eh
One Electron Energy	-5046.08395296	Eh
Two Electron Energy	2116.42730809	Eh
Potential Energy	-2496.39563571	Eh
Kinetic Energy	1246.03534338	Eh
Virial Ratio	2.00347097
Dispersion correction	-0.023354787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.88460	14.81496	0.93036
y	-15.41257	13.55974	-1.85283
z	-9.99723	9.39271	-0.60452
μ [Debye]			5.48933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36029233	Eh
Final Single Point Energy	-1250.38364712
CPCM Dielectric	-0.03213894	Eh
Nuclear Repulsion	1679.29635253	Eh
Dispersion correction	-0.023354787	Eh

Report data

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