diclocymet_CONF92_water

Title:	diclocymet_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400049
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_CONF92_water
Cl	0.994708	0.119106	-2.142378
Cl	5.299679	1.422030	0.749620
O	-2.361757	-1.581134	-1.019619
N	-0.871832	-0.932671	0.554790
N	-5.343860	-1.225754	0.781862
C	-3.240956	1.411283	-0.143454
C	-3.075202	0.045913	0.599039
C	-1.876173	2.089359	-0.233611
C	-3.826858	1.235993	-1.541138
C	-4.173646	2.281855	0.697651
C	-2.063818	-0.904692	-0.043204
C	0.228460	-1.790540	0.135756
C	1.514463	-1.007327	0.275661
C	-4.342816	-0.663232	0.691724
C	0.212736	-3.109432	0.894170
C	1.931458	-0.104535	-0.701433
C	2.312544	-1.120706	1.409345
C	3.090753	0.643571	-0.575182
C	3.473438	-0.382906	1.571571
C	3.852429	0.494234	0.571454
H	-2.768947	0.271813	1.625626
H	-1.400231	2.172658	0.745479
H	-1.193192	1.561971	-0.899891
H	-1.996190	3.098872	-0.629313
H	-4.808103	0.758196	-1.518258
H	-3.955574	2.215892	-2.003035
H	-3.179517	0.652019	-2.194407
H	-4.294246	3.258848	0.227614
H	-3.772392	2.441189	1.700259
H	-5.168888	1.844706	0.798095
H	0.077116	-2.018589	-0.919076
H	-0.729852	-0.367567	1.380128
H	1.057531	-3.732752	0.601949
H	-0.702175	-3.651629	0.656949
H	0.243627	-2.969452	1.974270
H	2.028017	-1.803431	2.198160
H	3.390402	1.328486	-1.356225
H	4.069178	-0.495963	2.466376

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	1.733158
Cl2	C20	1.728317
O3	C11	1.224634
N4	C12	1.456767
N4	H32	1.010289
N4	C11	1.333870
N5	C14	1.151801
C6	C8	1.526613
C6	C10	1.528157
C6	C9	1.525624
C6	C7	1.563012
C7	C11	1.529387
C7	H21	1.094853
C7	C14	1.455446
C8	H23	1.090197
C8	H24	1.090917
C8	H22	1.091823
C9	H27	1.089420
C9	H25	1.091630
C9	H26	1.090926
C10	H28	1.090869
C10	H29	1.091611
C10	H30	1.091648
C12	H31	1.089762
C12	C13	1.512217
C12	C15	1.521485
C13	C17	1.391053
C13	C16	1.394142
C15	H34	1.089639
C15	H35	1.089571
C15	H33	1.089770
C16	C18	1.385484
C17	H36	1.081341
C17	C19	1.385042
C18	C20	1.384639
C18	H37	1.081169
C19	H38	1.080909
C19	C20	1.383200

Solvation input


CPCM Dielectric	-0.04709036Eh
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	-1687.68867740	Eh
Nuclear Repulsion	1812.78416187	Eh
Electronic Energy	-3500.47283926	Eh
One Electron Energy	-5913.98867476	Eh
Two Electron Energy	2413.51583550	Eh
Potential Energy	-3370.56269959	Eh
Kinetic Energy	1682.87402219	Eh
Virial Ratio	2.00286097
Dispersion correction	-0.021606975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33588	32.94351	2.60763
y	2.49147	-1.04622	1.44525
z	6.35873	-4.19849	2.16024
μ [Debye]			9.35819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.6886774	Eh
Final Single Point Energy	-1687.71028437
CPCM Dielectric	-0.04709036	Eh
Nuclear Repulsion	1812.78416187	Eh
Dispersion correction	-0.021606975	Eh

Report data

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