cumyluron_CONF53_octanol

Title:	cumyluron_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379604
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF53_octanol
Cl	-1.653223	-0.884606	2.585154
O	1.807043	-2.984137	0.262970
N	2.671928	-0.896239	0.169966
N	0.384034	-1.253413	0.004770
C	2.639275	0.539608	0.463282
C	1.828091	1.274777	-0.603344
C	4.087685	1.030482	0.376485
C	2.129072	0.782155	1.885440
C	0.882036	2.244160	-0.283648
C	2.034112	0.971391	-1.950710
C	1.622121	-1.771634	0.160561
C	-0.788125	-2.094056	-0.105354
C	0.154979	2.886618	-1.280259
C	1.314169	1.613116	-2.944743
C	0.365517	2.573145	-2.612682
C	-2.011584	-1.221643	-0.084062
C	-2.465750	-0.601290	1.078376
C	-2.699586	-0.955444	-1.264172
C	-3.562026	0.246241	1.074316
C	-3.796706	-0.107750	-1.289566
C	-4.226904	0.494239	-0.117285
H	4.516005	0.848547	-0.609782
H	4.712163	0.526479	1.118218
H	2.734585	0.204741	2.585254
H	1.089749	0.480180	2.017960
H	2.215383	1.830584	2.172145
H	3.545678	-1.351642	0.390920
H	0.684992	2.502279	0.748076
H	2.754183	0.210652	-2.225955
H	0.271550	-0.286650	-0.254572
H	-0.812511	-2.811514	0.717010
H	-0.780890	-2.673800	-1.032885
H	-0.583055	3.629807	-1.006377
H	1.487318	1.356883	-3.982342
H	-0.204927	3.068671	-3.387760
H	-2.358032	-1.420791	-2.180833
H	-3.894366	0.711667	1.992570
H	-4.310393	0.082960	-2.222600
H	-5.080995	1.158628	-0.122233
H	4.135998	2.101234	0.573313

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	C17	1.735180
O2	C11	1.230791
N3	H27	1.009778
N3	C11	1.366931
N3	C5	1.465864
N4	C12	1.446639
N4	H30	1.007245
N4	C11	1.351178
C5	C8	1.530251
C5	C6	1.528458
C5	C7	1.531791
C6	C9	1.391736
C6	C10	1.396382
C7	H40	1.089764
C7	H22	1.090542
C7	H23	1.092776
C8	H26	1.090345
C8	H24	1.090776
C8	H25	1.090387
C9	H28	1.081622
C9	C13	1.390898
C10	C14	1.385002
C10	H29	1.083045
C12	C16	1.502801
C12	H32	1.093832
C12	H31	1.091615
C13	H33	1.082606
C13	C15	1.384898
C14	H34	1.082704
C14	C15	1.389914
C15	H35	1.082450
C16	C17	1.393688
C16	C18	1.391714
C17	C19	1.385693
C18	C20	1.386688
C18	H36	1.083270
C19	H37	1.081786
C19	C21	1.386895
C20	H38	1.082034
C20	C21	1.386255
C21	H39	1.082085

Solvation input


CPCM Dielectric	-0.03063685Eh
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	-1304.32252146	Eh
Nuclear Repulsion	1835.58687809	Eh
Electronic Energy	-3139.90939955	Eh
One Electron Energy	-5428.83351710	Eh
Two Electron Energy	2288.92411755	Eh
Potential Energy	-2604.14615757	Eh
Kinetic Energy	1299.82363611	Eh
Virial Ratio	2.00346115
Dispersion correction	-0.022483556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12135	-12.77608	-0.65473
y	10.89124	-8.37816	2.51308
z	-8.07490	7.30056	-0.77433
μ [Debye]			6.88815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32252146	Eh
Final Single Point Energy	-1304.34500501
CPCM Dielectric	-0.03063685	Eh
Nuclear Repulsion	1835.58687809	Eh
Dispersion correction	-0.022483556	Eh

Report data

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