diclocymet_CONF95_octanol

Title:	diclocymet_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400067
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_CONF95_octanol
Cl	0.735976	-1.033593	-1.941227
Cl	5.278650	1.357847	-0.444679
O	-2.433613	-1.755603	-0.026573
N	-0.849481	-0.557617	1.059454
N	-5.385528	-0.462221	1.244666
C	-3.045779	1.422337	-0.532853
C	-3.009216	0.460166	0.699567
C	-3.981167	2.583138	-0.191206
C	-1.643011	1.975975	-0.774453
C	-3.543121	0.710263	-1.787522
C	-2.067825	-0.736730	0.537135
C	0.205371	-1.559978	1.038445
C	1.499018	-0.868909	0.663621
C	-4.336031	-0.063671	0.996146
C	0.254081	-2.320774	2.355706
C	1.809093	-0.567027	-0.662307
C	2.408441	-0.454858	1.631578
C	2.965583	0.108338	-1.018264
C	3.570420	0.228093	1.311010
C	3.837686	0.503666	-0.018027
H	-2.708248	1.057075	1.567240
H	-3.651366	3.112739	0.705317
H	-3.996503	3.301304	-1.012641
H	-5.010098	2.256117	-0.029038
H	-1.234116	2.451207	0.120199
H	-0.941992	1.208654	-1.103148
H	-1.679614	2.733934	-1.558683
H	-4.543958	0.293715	-1.656763
H	-2.879265	-0.096066	-2.100746
H	-3.596378	1.423197	-2.612152
H	-0.046820	-2.273963	0.255023
H	-0.657856	0.297196	1.562258
H	0.375400	-1.660664	3.214623
H	1.069435	-3.044610	2.358406
H	-0.679051	-2.867378	2.490145
H	2.212853	-0.664696	2.674590
H	3.180128	0.321557	-2.056572
H	4.252374	0.537247	2.091137

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	1.733465
Cl2	C20	1.728593
O3	C11	1.220520
N4	H32	1.010068
N4	C12	1.455294
N4	C11	1.337633
N5	C14	1.149804
C6	C8	1.529422
C6	C9	1.527299
C6	C10	1.525973
C6	C7	1.563959
C7	C11	1.531392
C7	H21	1.095326
C7	C14	1.456984
C8	H22	1.092245
C8	H24	1.091760
C8	H23	1.091216
C9	H26	1.090069
C9	H27	1.091265
C9	H25	1.092448
C10	H29	1.090404
C10	H28	1.091918
C10	H30	1.091387
C12	C15	1.521959
C12	H31	1.089553
C12	C13	1.513801
C13	C16	1.394763
C13	C17	1.391197
C15	H34	1.090297
C15	H33	1.090047
C15	H35	1.089764
C16	C18	1.385746
C17	C19	1.385417
C17	H36	1.081740
C18	C20	1.384674
C18	H37	1.081469
C19	H38	1.081312
C19	C20	1.383369

Solvation input


CPCM Dielectric	-0.03901331Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1687.69733686	Eh
Nuclear Repulsion	1821.36971713	Eh
Electronic Energy	-3509.06705399	Eh
One Electron Energy	-5931.23520255	Eh
Two Electron Energy	2422.16814857	Eh
Potential Energy	-3370.56144510	Eh
Kinetic Energy	1682.86410824	Eh
Virial Ratio	2.00287203
Dispersion correction	-0.021915427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.64924	30.38784	2.73861
y	7.64510	-5.66819	1.97691
z	7.67322	-6.35107	1.32215
μ [Debye]			9.21948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69733686	Eh
Final Single Point Energy	-1687.71925228
CPCM Dielectric	-0.03901331	Eh
Nuclear Repulsion	1821.36971713	Eh
Dispersion correction	-0.021915427	Eh

Report data

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