cumyluron_CONF5_octanol

Title:	cumyluron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379607
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_CONF5_octanol
Cl	-1.882318	1.010319	1.885848
O	0.968723	-3.137502	-0.297918
N	2.311504	-1.347140	-0.479878
N	0.549197	-1.361454	1.045108
C	2.858163	-0.022316	-0.197160
C	1.784807	1.052086	-0.377305
C	3.939579	0.220990	-1.256146
C	3.521669	0.002627	1.183005
C	1.724082	2.177420	0.439546
C	0.863563	0.943336	-1.420684
C	1.255473	-1.998772	0.070776
C	-0.776728	-1.820019	1.406360
C	0.768705	3.164235	0.223848
C	-0.089657	1.925667	-1.636579
C	-0.142991	3.042413	-0.811788
C	-1.829211	-1.300055	0.459503
C	-2.359970	-0.016612	0.566838
C	-2.249530	-2.076974	-0.618030
C	-3.267136	0.484755	-0.353755
C	-3.151534	-1.592763	-1.552766
C	-3.658253	-0.308289	-1.421559
H	4.389929	1.203425	-1.118450
H	3.526254	0.178490	-2.264806
H	4.079762	0.924841	1.343731
H	4.232213	-0.821578	1.251533
H	2.810559	-0.102464	2.002800
H	2.845617	-1.922218	-1.113284
H	2.417725	2.300553	1.260593
H	0.882910	0.077699	-2.071205
H	0.724088	-0.382395	1.210710
H	-0.978495	-1.504545	2.429171
H	-0.788842	-2.907472	1.409810
H	0.737526	4.027388	0.876639
H	-0.796535	1.815218	-2.449234
H	-0.891230	3.807342	-0.975328
H	-1.857588	-3.080651	-0.722209
H	-3.660708	1.486356	-0.242579
H	-3.457678	-2.218284	-2.381038
H	-4.362126	0.081180	-2.145321
H	4.733027	-0.526179	-1.178290

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	1.738541
O2	C11	1.230799
N3	C5	1.460796
N3	H27	1.008561
N3	C11	1.357588
N4	C12	1.448745
N4	H30	1.008250
N4	C11	1.361735
C5	C8	1.531574
C5	C6	1.529341
C5	C7	1.533007
C6	C9	1.391873
C6	C10	1.396122
C7	H22	1.089474
C7	H23	1.090889
C7	H40	1.092649
C8	H25	1.090359
C8	H26	1.090314
C8	H24	1.089853
C9	H28	1.081860
C9	C13	1.390351
C10	H29	1.082996
C10	C14	1.385718
C12	H31	1.089209
C12	H32	1.087526
C12	C16	1.508185
C13	H33	1.082655
C13	C15	1.385125
C14	C15	1.389333
C14	H34	1.082720
C15	H35	1.082462
C16	C18	1.393323
C16	C17	1.393001
C17	C19	1.386294
C18	H36	1.082515
C18	C20	1.386291
C19	C21	1.386397
C19	H37	1.081880
C20	C21	1.387030
C20	H38	1.082144
C21	H39	1.082107

Solvation input


CPCM Dielectric	-0.02862861Eh
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	-1304.32305784	Eh
Nuclear Repulsion	1880.12547694	Eh
Electronic Energy	-3184.44853477	Eh
One Electron Energy	-5518.43260985	Eh
Two Electron Energy	2333.98407508	Eh
Potential Energy	-2604.14140454	Eh
Kinetic Energy	1299.81834670	Eh
Virial Ratio	2.00346565
Dispersion correction	-0.025022547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.57803	-16.09598	0.48206
y	1.04783	0.67823	1.72606
z	-7.18871	6.96652	-0.22220
μ [Debye]			4.59006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32305784	Eh
Final Single Point Energy	-1304.34808039
CPCM Dielectric	-0.02862861	Eh
Nuclear Repulsion	1880.12547694	Eh
Dispersion correction	-0.025022547	Eh

Report data

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