cumyluron_CONF1_octanol

Title:	cumyluron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379629
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_octanol
Cl	-1.876782	0.923253	2.060281
O	1.063884	-3.158533	-0.308209
N	2.395288	-1.350327	-0.398363
N	0.570210	-1.405756	1.043834
C	2.849838	0.013732	-0.139164
C	1.722344	1.012257	-0.408718
C	3.966374	0.289197	-1.152783
C	3.444729	0.125869	1.267428
C	0.887600	0.822579	-1.511891
C	1.523301	2.140302	0.380616
C	1.321136	-2.022255	0.088978
C	-0.771547	-1.861920	1.340565
C	-0.115751	1.728474	-1.811921
C	0.516484	3.051873	0.080477
C	-0.307157	2.850417	-1.014319
C	-1.793305	-1.241245	0.420741
C	-2.329747	0.024789	0.642342
C	-2.182684	-1.905029	-0.740842
C	-3.224258	0.610564	-0.240143
C	-3.069296	-1.333948	-1.640435
C	-3.591256	-0.073660	-1.388458
H	4.799495	-0.402611	-1.009481
H	4.346447	1.302352	-1.027878
H	4.205186	-0.644676	1.395118
H	2.706953	-0.002624	2.059690
H	3.930660	1.089139	1.420555
H	2.957550	-1.898015	-1.031473
H	1.015848	-0.048015	-2.142971
H	2.145780	2.323128	1.246334
H	0.739102	-0.431825	1.239670
H	-0.991106	-1.631055	2.382319
H	-0.804348	-2.945085	1.249565
H	-0.753845	1.555784	-2.669324
H	0.375933	3.917862	0.714748
H	-1.095402	3.556023	-1.243868
H	-1.779563	-2.890617	-0.937689
H	-3.625947	1.594254	-0.036605
H	-3.353400	-1.873257	-2.534467
H	-4.285588	0.382779	-2.081506
H	3.609021	0.188065	-2.178451

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	1.738668
O2	C11	1.230879
N3	C5	1.460978
N3	H27	1.008429
N3	C11	1.357494
N4	H30	1.007679
N4	C11	1.362245
N4	C12	1.447911
C5	C6	1.530018
C5	C8	1.531330
C5	C7	1.532957
C6	C10	1.391097
C6	C9	1.396340
C7	H23	1.089284
C7	H40	1.090836
C7	H22	1.092348
C8	H26	1.089709
C8	H25	1.090185
C8	H24	1.090110
C9	H28	1.082887
C9	C13	1.384694
C10	H29	1.081838
C10	C14	1.390944
C12	C16	1.508411
C12	H32	1.087476
C12	H31	1.089383
C13	C15	1.389806
C13	H33	1.082648
C14	H34	1.082585
C14	C15	1.384755
C15	H35	1.082545
C16	C17	1.392738
C16	C18	1.393377
C17	C19	1.386385
C18	C20	1.386175
C18	H36	1.082885
C19	H37	1.081863
C19	C21	1.386174
C20	C21	1.387177
C20	H38	1.082064
C21	H39	1.082012

Solvation input


CPCM Dielectric	-0.02899048Eh
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	-1304.32245735	Eh
Nuclear Repulsion	1887.29289472	Eh
Electronic Energy	-3191.61535207	Eh
One Electron Energy	-5532.72096427	Eh
Two Electron Energy	2341.10561220	Eh
Potential Energy	-2604.14384494	Eh
Kinetic Energy	1299.82138759	Eh
Virial Ratio	2.00346284
Dispersion correction	-0.025545914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23244	-15.82579	0.40665
y	1.77760	0.04858	1.82618
z	-7.73675	7.47648	-0.26027
μ [Debye]			4.80127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32245735	Eh
Final Single Point Energy	-1304.34800326
CPCM Dielectric	-0.02899048	Eh
Nuclear Repulsion	1887.29289472	Eh
Dispersion correction	-0.025545914	Eh

Report data

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