cumyluron_CONF1_water

Title:	cumyluron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379595
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_CONF1_water
Cl	-1.838482	0.923811	2.064268
O	1.042619	-3.153413	-0.327627
N	2.397721	-1.363027	-0.373917
N	0.586622	-1.439295	1.088329
C	2.838719	0.010310	-0.133783
C	1.699511	0.995065	-0.401758
C	3.941580	0.282860	-1.162362
C	3.447968	0.148912	1.263692
C	0.859886	0.794712	-1.499565
C	1.499751	2.127758	0.381121
C	1.317048	-2.027298	0.099961
C	-0.772579	-1.873266	1.347401
C	-0.145278	1.697712	-1.803626
C	0.488706	3.034092	0.079403
C	-0.337068	2.824387	-1.012410
C	-1.767031	-1.231727	0.414209
C	-2.295367	0.036870	0.641253
C	-2.149775	-1.882449	-0.757062
C	-3.181787	0.634504	-0.241656
C	-3.024970	-1.297475	-1.659300
C	-3.543538	-0.037374	-1.399030
H	4.778497	-0.404282	-1.021594
H	4.317122	1.298715	-1.049269
H	4.216807	-0.611919	1.397260
H	2.720359	0.033750	2.067075
H	3.927006	1.119115	1.391484
H	2.938174	-1.894964	-1.039582
H	0.988656	-0.078569	-2.126710
H	2.125934	2.318683	1.242208
H	0.763427	-0.468349	1.296550
H	-1.011442	-1.648540	2.385369
H	-0.823459	-2.954917	1.251550
H	-0.786033	1.517860	-2.657245
H	0.348879	3.903944	0.708204
H	-1.126899	3.526927	-1.244321
H	-1.755599	-2.870664	-0.956836
H	-3.578905	1.618561	-0.032493
H	-3.304943	-1.826577	-2.560283
H	-4.231720	0.427625	-2.092103
H	3.572077	0.170115	-2.182475

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	1.737924
O2	C11	1.235426
N3	H27	1.009037
N3	C5	1.462258
N3	C11	1.354131
N4	H30	1.008639
N4	C11	1.362403
N4	C12	1.450130
C5	C6	1.529493
C5	C8	1.530794
C5	C7	1.532501
C6	C10	1.391329
C6	C9	1.396528
C7	H23	1.088937
C7	H40	1.090814
C7	H22	1.091975
C8	H25	1.090001
C8	H26	1.089542
C8	H24	1.089870
C9	H28	1.082826
C9	C13	1.384997
C10	H29	1.081678
C10	C14	1.390930
C12	C16	1.507101
C12	H32	1.087081
C12	H31	1.088547
C13	C15	1.390037
C13	H33	1.082395
C14	H34	1.082398
C14	C15	1.384895
C15	H35	1.082210
C16	C17	1.392848
C16	C18	1.393488
C17	C19	1.386519
C18	C20	1.386432
C18	H36	1.082522
C19	H37	1.081582
C19	C21	1.386289
C20	C21	1.387266
C20	H38	1.081714
C21	H39	1.081743

Solvation input


CPCM Dielectric	-0.03543840Eh
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	-1304.31361584	Eh
Nuclear Repulsion	1893.01056757	Eh
Electronic Energy	-3197.32418341	Eh
One Electron Energy	-5544.22343684	Eh
Two Electron Energy	2346.89925342	Eh
Potential Energy	-2604.13804387	Eh
Kinetic Energy	1299.82442803	Eh
Virial Ratio	2.00345369
Dispersion correction	-0.025883073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03471	-15.61403	0.42069
y	1.83361	0.15765	1.99126
z	-7.80808	7.57098	-0.23710
μ [Debye]			5.20810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31361584	Eh
Final Single Point Energy	-1304.33949891
CPCM Dielectric	-0.0354384	Eh
Nuclear Repulsion	1893.01056757	Eh
Dispersion correction	-0.025883073	Eh

Report data

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