propisochlor_CONF14_water

Title:	propisochlor_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366156
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_CONF14_water
Cl	0.900929	1.387367	2.627348
O	-2.233714	-0.294268	-0.979245
O	-0.825818	2.638545	0.079439
N	-0.045970	0.617812	-0.580795
C	1.012679	-0.345053	-0.588837
C	1.004813	-1.428464	0.290518
C	2.033535	-0.171059	-1.536083
C	-1.152374	0.406227	-1.508734
C	-0.092086	-1.690761	1.285792
C	2.066223	-2.332795	0.219974
C	-3.309597	0.449883	-0.397477
C	3.065958	-1.097700	-1.577733
C	0.040727	1.777281	0.111869
C	3.085389	-2.172432	-0.699210
C	2.027734	1.004040	-2.467793
C	-0.936684	-2.904457	0.907756
C	-4.604545	-0.135238	-0.928409
C	-3.258192	0.390505	1.119169
C	1.266169	1.991265	0.979501
H	-0.759790	-0.197625	-2.326431
H	-1.460406	1.371385	-1.917738
H	0.359409	-1.864241	2.264905
H	-0.731753	-0.819167	1.397549
H	2.086102	-3.174446	0.902303
H	-3.239505	1.494142	-0.720798
H	3.864101	-0.973124	-2.298921
H	3.899903	-2.884351	-0.734123
H	2.083181	1.953411	-1.928830
H	2.883052	0.963715	-3.141048
H	1.126316	1.039473	-3.082943
H	-1.727593	-3.063629	1.641812
H	-0.335221	-3.813421	0.869813
H	-1.408249	-2.778034	-0.066339
H	-4.658196	-0.064345	-2.015411
H	-4.708938	-1.184957	-0.646638
H	-5.458261	0.404387	-0.517902
H	-3.337525	-0.639610	1.473057
H	-4.094446	0.950081	1.540342
H	-2.342747	0.821056	1.524512
H	1.458883	3.058286	1.056002
H	2.163983	1.488130	0.633157

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	1.792622
O2	C11	1.431691
O2	C8	1.392964
O3	C13	1.222182
N4	C13	1.353391
N4	C5	1.431053
N4	C8	1.459441
C5	C6	1.395388
C5	C7	1.403459
C6	C9	1.504180
C6	C10	1.396203
C7	C12	1.387910
C7	C15	1.499658
C8	H21	1.092565
C8	H20	1.089673
C9	H22	1.092065
C9	C16	1.526209
C9	H23	1.086894
C10	H24	1.083672
C10	C14	1.381780
C11	C18	1.518678
C11	H25	1.095411
C11	C17	1.516953
C12	C14	1.388247
C12	H26	1.082896
C13	C19	1.516668
C14	H27	1.082350
C15	H28	1.093097
C15	H30	1.091888
C15	H29	1.089251
C16	H32	1.090602
C16	H31	1.090739
C16	H33	1.089595
C17	H34	1.090632
C17	H35	1.091880
C17	H36	1.090203
C18	H39	1.089824
C18	H38	1.090795
C18	H37	1.092093
C19	H40	1.086980
C19	H41	1.085895

Solvation input


CPCM Dielectric	-0.02928648Eh
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	-1250.35910294	Eh
Nuclear Repulsion	1718.19209313	Eh
Electronic Energy	-2968.55119608	Eh
One Electron Energy	-5124.46568353	Eh
Two Electron Energy	2155.91448746	Eh
Potential Energy	-2496.40072965	Eh
Kinetic Energy	1246.04162670	Eh
Virial Ratio	2.00346495
Dispersion correction	-0.025003728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35974	15.55636	1.19662
y	-10.07855	9.45245	-0.62610
z	-9.73297	8.60963	-1.12334
μ [Debye]			4.46504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35910294	Eh
Final Single Point Energy	-1250.38410667
CPCM Dielectric	-0.02928648	Eh
Nuclear Repulsion	1718.19209313	Eh
Dispersion correction	-0.025003728	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License