dodine_CONF688_octanol

Title:	dodine_CONF688_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401770
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF688_octanol
N	-0.917888	2.776187	0.680225
N	0.666936	1.917037	-0.873563
N	1.238086	2.340778	1.315873
C	-1.896431	-3.065739	0.396452
C	-0.646387	-2.391083	0.954575
C	-2.676027	-2.311318	-0.681967
C	0.441594	-2.115333	-0.076260
C	-3.250953	-0.953211	-0.264641
C	1.689815	-1.493331	0.536335
C	-2.314794	0.233831	-0.472707
C	2.774036	-1.178021	-0.485532
C	-2.939300	1.565205	-0.078079
C	3.986127	-0.484335	0.122645
C	-2.009651	2.765202	-0.258172
C	5.069509	-0.175209	-0.898983
C	0.256711	2.398426	0.348454
H	-2.577258	-3.275960	1.227780
H	-1.612403	-4.043233	-0.008268
H	-0.233087	-3.035723	1.737557
H	-0.916359	-1.457743	1.458831
H	-3.501415	-2.960204	-0.988164
H	-2.059974	-2.186313	-1.578601
H	0.061028	-1.447367	-0.855308
H	0.707421	-3.050132	-0.583170
H	-4.164902	-0.766475	-0.837646
H	-3.565449	-0.994843	0.784735
H	1.414421	-0.572524	1.061770
H	2.095475	-2.165537	1.300558
H	-1.393166	0.087190	0.091761
H	-2.021920	0.273502	-1.528417
H	2.354694	-0.544932	-1.275206
H	3.093293	-2.102979	-0.978722
H	-3.263347	1.525144	0.967423
H	-3.842878	1.735383	-0.673116
H	4.401880	-1.110732	0.918243
H	3.664407	0.443397	0.607464
H	-1.710886	2.816166	-1.316905
H	-2.600269	3.671491	-0.090090
H	5.923077	0.328038	-0.441837
H	5.441931	-1.086781	-1.371128
H	4.693947	0.473690	-1.693169
H	0.092236	2.143208	-1.668220
H	1.652705	1.968445	-1.078249
H	1.017694	2.861883	2.149266
H	2.190352	2.473509	1.011966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.439672
N1	C16	1.277677
N2	C16	1.375989
N2	H43	1.008107
N2	H42	1.006436
N3	C16	1.379246
N3	H45	1.008359
N3	H44	1.007307
C4	H17	1.094908
C4	C5	1.526195
C4	C6	1.529676
C4	H18	1.095429
C5	H20	1.094661
C5	H19	1.095189
C5	C7	1.523930
C6	H22	1.095034
C6	C8	1.532696
C6	H21	1.093652
C7	H23	1.094498
C7	C9	1.523225
C7	H24	1.096116
C8	H25	1.094764
C8	H26	1.096281
C8	C10	1.526026
C9	H28	1.095654
C9	H27	1.095358
C9	C11	1.522881
C10	H30	1.096299
C10	H29	1.090654
C10	C12	1.522595
C11	H32	1.095769
C11	H31	1.095552
C11	C13	1.523235
C12	H33	1.095302
C12	H34	1.095209
C12	C14	1.528618
C13	C15	1.520855
C13	H35	1.094623
C13	H36	1.095098
C14	H38	1.094733
C14	H37	1.101260
C15	H41	1.092176
C15	H39	1.091246
C15	H40	1.092054

Solvation input


CPCM Dielectric	-0.02460752Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22597903	Eh
Nuclear Repulsion	1196.69837101	Eh
Electronic Energy	-1873.92435004	Eh
One Electron Energy	-3291.73514644	Eh
Two Electron Energy	1417.81079640	Eh
Potential Energy	-1351.00192682	Eh
Kinetic Energy	673.77594779	Eh
Virial Ratio	2.00512044
Dispersion correction	-0.021232847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89614	-3.57947	1.31667
y	-9.57169	9.90492	0.33323
z	-3.62556	2.53148	-1.09408
μ [Debye]			4.43299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22597903	Eh
Final Single Point Energy	-677.24721187
CPCM Dielectric	-0.02460752	Eh
Nuclear Repulsion	1196.69837101	Eh
Dispersion correction	-0.021232847	Eh

Report data

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