diclocymet_CONF66_water

Title:	diclocymet_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400055
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF66_water
Cl	1.033407	1.867399	1.068530
Cl	4.676944	-0.112143	-2.285893
O	-1.715832	-1.933223	-0.252374
N	-1.050216	-0.473804	1.337617
N	-5.234638	-1.607561	0.497231
C	-3.193435	0.729268	-1.121234
C	-3.152171	-0.063725	0.224886
C	-1.897593	1.525057	-1.254451
C	-3.367769	-0.184215	-2.331109
C	-4.373976	1.696386	-1.043121
C	-1.896791	-0.916694	0.404893
C	0.202917	-1.140250	1.637997
C	1.296709	-0.818025	0.639073
C	-4.308426	-0.935199	0.367966
C	0.619025	-0.870310	3.077637
C	1.742798	0.465531	0.332778
C	1.938128	-1.874804	-0.000730
C	2.775656	0.694130	-0.563388
C	2.977796	-1.683263	-0.895109
C	3.385714	-0.389995	-1.169898
H	-3.216688	0.669784	1.034869
H	-1.957619	2.179416	-2.125354
H	-1.717599	2.152841	-0.380380
H	-1.028000	0.880248	-1.395717
H	-4.271668	-0.792110	-2.260356
H	-3.459947	0.426328	-3.230585
H	-2.519936	-0.851637	-2.477495
H	-4.422521	2.300678	-1.950136
H	-4.277802	2.375933	-0.194081
H	-5.327473	1.172678	-0.948577
H	0.017022	-2.212179	1.556882
H	-1.261659	0.388671	1.816340
H	-0.147640	-1.231655	3.762854
H	0.785434	0.186805	3.278639
H	1.541713	-1.404997	3.297713
H	1.615493	-2.886047	0.213544
H	3.099247	1.703081	-0.778475
H	3.453585	-2.530318	-1.369090

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	C16	1.734878
Cl2	C20	1.729139
O3	C11	1.223960
N4	C12	1.450766
N4	C11	1.335221
N4	H32	1.008834
N5	C14	1.151802
C6	C10	1.528102
C6	C8	1.526510
C6	C7	1.562875
C6	C9	1.525989
C7	C11	1.528377
C7	C14	1.454945
C7	H21	1.094655
C8	H22	1.090991
C8	H23	1.091105
C8	H24	1.091754
C9	H26	1.091016
C9	H27	1.088899
C9	H25	1.091593
C10	H29	1.091743
C10	H30	1.091955
C10	H28	1.090964
C12	C13	1.515935
C12	H31	1.090948
C12	C15	1.522687
C13	C16	1.392957
C13	C17	1.391958
C15	H35	1.088888
C15	H33	1.089893
C15	H34	1.088846
C16	C18	1.386422
C17	C19	1.384742
C17	H36	1.082875
C18	C20	1.383962
C18	H37	1.081183
C19	H38	1.080988
C19	C20	1.383636

Solvation input


CPCM Dielectric	-0.04252921Eh
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	-1687.68848811	Eh
Nuclear Repulsion	1834.87342412	Eh
Electronic Energy	-3522.56191223	Eh
One Electron Energy	-5958.46816577	Eh
Two Electron Energy	2435.90625354	Eh
Potential Energy	-3370.56623714	Eh
Kinetic Energy	1682.87774903	Eh
Virial Ratio	2.00285864
Dispersion correction	-0.022242371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.32913	29.93586	1.60673
y	1.81690	0.32378	2.14068
z	1.62285	-0.25506	1.36779
μ [Debye]			7.64018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68848811	Eh
Final Single Point Energy	-1687.71073048
CPCM Dielectric	-0.04252921	Eh
Nuclear Repulsion	1834.87342412	Eh
Dispersion correction	-0.022242371	Eh

Report data

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