dodine_CONF709_octanol

Title:	dodine_CONF709_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401767
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_CONF709_octanol
N	-0.794389	2.383639	-0.685531
N	0.816741	3.082135	0.897373
N	1.342299	2.930084	-1.342448
C	-1.827837	-3.163230	0.399032
C	-0.379784	-2.958412	0.842476
C	-2.377552	-2.080581	-0.529402
C	0.642890	-3.129647	-0.277465
C	-2.441291	-0.697233	0.107769
C	2.060377	-2.721412	0.120288
C	-2.985586	0.369447	-0.833887
C	2.280062	-1.212052	0.141976
C	-3.106353	1.754554	-0.204648
C	3.675466	-0.814134	0.607491
C	-1.801177	2.316293	0.345384
C	3.924295	0.684581	0.528784
C	0.378944	2.777688	-0.367842
H	-2.467491	-3.220903	1.285809
H	-1.914164	-4.137115	-0.094387
H	-0.147668	-3.677681	1.634317
H	-0.271726	-1.972828	1.304144
H	-3.382079	-2.372284	-0.852668
H	-1.777568	-2.028671	-1.443788
H	0.345122	-2.552869	-1.159582
H	0.637831	-4.178015	-0.592428
H	-3.059973	-0.742864	1.012424
H	-1.441434	-0.405313	0.440774
H	2.300181	-3.143948	1.102865
H	2.776013	-3.165132	-0.579044
H	-2.343497	0.429087	-1.717008
H	-3.971386	0.061902	-1.197396
H	1.536961	-0.728158	0.785474
H	2.107219	-0.815505	-0.865282
H	-3.837092	1.723789	0.610209
H	-3.507797	2.450650	-0.947781
H	4.423171	-1.338033	0.003287
H	3.825317	-1.156450	1.636225
H	-2.015841	3.307048	0.774666
H	-1.482781	1.697217	1.197034
H	4.923660	0.944893	0.881499
H	3.837174	1.044517	-0.499084
H	3.206543	1.240272	1.136241
H	1.616776	3.690655	0.969390
H	0.110682	3.282756	1.586601
H	2.292104	2.742922	-1.057842
H	1.107196	2.471662	-2.208513

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	1.442548
N1	C16	1.277854
N2	H43	1.006878
N2	H42	1.007740
N2	C16	1.372998
N3	H44	1.009039
N3	C16	1.378816
N3	H45	1.007717
C4	C5	1.528218
C4	H17	1.094923
C4	C6	1.528498
C4	H18	1.095156
C5	H20	1.093705
C5	H19	1.094641
C5	C7	1.526254
C6	H22	1.094887
C6	C8	1.524369
C6	H21	1.094836
C7	H23	1.095203
C7	H24	1.094670
C7	C9	1.527787
C8	H26	1.093537
C8	H25	1.096928
C8	C10	1.523410
C9	H27	1.096130
C9	C11	1.525418
C9	H28	1.094572
C10	C12	1.526122
C10	H29	1.093498
C10	H30	1.094771
C11	H31	1.095647
C11	C13	1.523875
C11	H32	1.096218
C12	C14	1.523670
C12	H33	1.094951
C12	H34	1.094511
C13	H35	1.094804
C13	H36	1.094500
C13	C15	1.521268
C14	H38	1.099972
C14	H37	1.100890
C15	H41	1.092229
C15	H39	1.091284
C15	H40	1.092546

Solvation input


CPCM Dielectric	-0.02260578Eh
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	-677.23009215	Eh
Nuclear Repulsion	1179.66141132	Eh
Electronic Energy	-1856.89150347	Eh
One Electron Energy	-3257.77329226	Eh
Two Electron Energy	1400.88178879	Eh
Potential Energy	-1351.00742365	Eh
Kinetic Energy	673.77733150	Eh
Virial Ratio	2.00512448
Dispersion correction	-0.019448450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.33427	-2.13625	1.19802
y	-9.89560	10.35069	0.45509
z	3.19635	-2.23635	0.95999
μ [Debye]			4.07001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23009215	Eh
Final Single Point Energy	-677.2495406
CPCM Dielectric	-0.02260578	Eh
Nuclear Repulsion	1179.66141132	Eh
Dispersion correction	-0.019448450	Eh

Report data

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