cumyluron_CONF19_octanol

Title:	cumyluron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379623
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_CONF19_octanol
Cl	-2.166563	1.273283	0.306443
O	1.397135	-2.779227	1.462250
N	2.500470	-1.122951	0.401970
N	0.214601	-0.976882	0.754519
C	2.631609	-0.086837	-0.625382
C	2.060232	1.240876	-0.128826
C	2.010835	-0.557491	-1.943094
C	4.135741	0.111468	-0.838625
C	1.359859	2.103116	-0.967051
C	2.274642	1.635060	1.193412
C	1.358807	-1.687505	0.896278
C	-1.052850	-1.407035	1.297961
C	0.887650	3.324712	-0.500961
C	1.802300	2.851072	1.660360
C	1.104930	3.703732	0.813271
C	-2.137629	-1.438380	0.252905
C	-2.709717	-0.277868	-0.262204
C	-2.603523	-2.652566	-0.243670
C	-3.705305	-0.310044	-1.225193
C	-3.599090	-2.708776	-1.207370
C	-4.150573	-1.535064	-1.698161
H	2.432962	-1.527093	-2.209712
H	2.232859	0.126413	-2.762253
H	4.633513	0.416893	0.082507
H	4.311590	0.882374	-1.588402
H	4.603694	-0.810934	-1.191586
H	3.291490	-1.746305	0.470604
H	1.165168	1.833128	-1.996053
H	2.808743	0.979972	1.870361
H	0.264443	-0.026572	0.423194
H	-1.347666	-0.758846	2.128108
H	-0.928299	-2.404986	1.710767
H	0.342232	3.975842	-1.172195
H	1.975852	3.132848	2.691213
H	0.731596	4.651979	1.178040
H	-2.175471	-3.570784	0.139615
H	-4.129772	0.610260	-1.603427
H	-3.942646	-3.667671	-1.572002
H	-4.928943	-1.565213	-2.449172
H	0.927891	-0.668504	-1.881865

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	1.739093
O2	C11	1.230305
N3	C5	1.464985
N3	H27	1.009452
N3	C11	1.366183
N4	C12	1.444574
N4	H30	1.007646
N4	C11	1.354359
C5	C8	1.532061
C5	C7	1.530765
C5	C6	1.528352
C6	C9	1.391618
C6	C10	1.396304
C7	H23	1.089973
C7	H22	1.090598
C7	H40	1.090340
C8	H26	1.092880
C8	H24	1.090663
C8	H25	1.089672
C9	H28	1.081500
C9	C13	1.390150
C10	H29	1.082896
C10	C14	1.385580
C12	H31	1.093714
C12	H32	1.087119
C12	C16	1.506609
C13	C15	1.384945
C13	H33	1.082592
C14	C15	1.389573
C14	H34	1.082671
C15	H35	1.082408
C16	C18	1.392082
C16	C17	1.392627
C17	C19	1.385489
C18	H36	1.083171
C18	C20	1.386734
C19	H37	1.081754
C19	C21	1.386592
C20	H38	1.081881
C20	C21	1.386582
C21	H39	1.082029

Solvation input


CPCM Dielectric	-0.02808432Eh
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	-1304.32261221	Eh
Nuclear Repulsion	1827.36220845	Eh
Electronic Energy	-3131.68482066	Eh
One Electron Energy	-5412.58141517	Eh
Two Electron Energy	2280.89659452	Eh
Potential Energy	-2604.14725675	Eh
Kinetic Energy	1299.82464454	Eh
Virial Ratio	2.00346044
Dispersion correction	-0.022186874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89316	-15.12287	-0.22971
y	-1.82787	3.00201	1.17414
z	-7.65437	6.11190	-1.54247
μ [Debye]			4.96177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32261221	Eh
Final Single Point Energy	-1304.34479908
CPCM Dielectric	-0.02808432	Eh
Nuclear Repulsion	1827.36220845	Eh
Dispersion correction	-0.022186874	Eh

Report data

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