dodine_CONF1014_octanol

Title:	dodine_CONF1014_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401921
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_CONF1014_octanol
N	-1.429409	3.742032	0.269920
N	-2.958006	4.355803	1.981421
N	-0.692216	4.291158	2.374716
C	-0.237974	-1.546383	0.082689
C	0.733770	-2.696792	-0.152496
C	-1.439106	-1.572067	-0.855894
C	1.936500	-2.651926	0.782680
C	-2.472257	-0.481369	-0.582359
C	2.857108	-3.866075	0.682774
C	-1.948352	0.939174	-0.762491
C	3.490769	-4.103274	-0.686144
C	-3.019169	1.997254	-0.529163
C	4.377348	-2.962934	-1.172189
C	-2.500612	3.431808	-0.646349
C	5.086244	-3.289785	-2.478569
C	-1.709692	4.105611	1.463886
H	0.301229	-0.600539	-0.025899
H	-0.590328	-1.576836	1.120089
H	1.068395	-2.674296	-1.194792
H	0.208076	-3.649837	-0.023485
H	-1.929215	-2.547915	-0.775853
H	-1.092792	-1.492796	-1.892207
H	1.578759	-2.577582	1.814850
H	2.502988	-1.733073	0.600698
H	-3.330134	-0.632993	-1.245755
H	-2.856820	-0.597372	0.437158
H	3.654791	-3.764912	1.426026
H	2.292557	-4.759411	0.969040
H	-1.114975	1.119352	-0.080110
H	-1.543750	1.050929	-1.775297
H	2.715123	-4.302780	-1.432649
H	4.090787	-5.017699	-0.632878
H	-3.468969	1.847895	0.458889
H	-3.830034	1.863085	-1.253055
H	5.120026	-2.728817	-0.402492
H	3.781886	-2.055057	-1.304119
H	-2.120726	3.571913	-1.662933
H	-3.354198	4.120940	-0.567500
H	5.717229	-2.464076	-2.811337
H	5.724865	-4.169571	-2.375182
H	4.371272	-3.496812	-3.277645
H	-3.058689	4.278957	2.980916
H	-3.745107	3.975791	1.483419
H	-0.844651	5.002769	3.073117
H	0.219769	4.355266	1.951376

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	C16	1.279181
N1	C14	1.443352
N2	H43	1.005954
N2	H42	1.007488
N2	C16	1.374309
N3	H44	1.008658
N3	C16	1.378150
N3	H45	1.007494
C4	H18	1.096029
C4	H17	1.094144
C4	C5	1.524152
C4	C6	1.524571
C5	H19	1.094925
C5	C7	1.524181
C5	H20	1.096035
C6	H21	1.094940
C6	H22	1.095519
C6	C8	1.527038
C7	H24	1.094677
C7	H23	1.094934
C7	C9	1.526977
C8	C10	1.524751
C8	H26	1.095792
C8	H25	1.095005
C9	C11	1.526999
C9	H27	1.094968
C9	H28	1.094859
C10	C12	1.523360
C10	H29	1.092074
C10	H30	1.096343
C11	H32	1.095003
C11	C13	1.524020
C11	H31	1.094851
C12	C14	1.529895
C12	H33	1.095844
C12	H34	1.095227
C13	H35	1.094904
C13	C15	1.521839
C13	H36	1.093719
C14	H37	1.094251
C14	H38	1.099877
C15	H40	1.092039
C15	H41	1.092047
C15	H39	1.091179

Solvation input


CPCM Dielectric	-0.02319429Eh
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	-677.22938593	Eh
Nuclear Repulsion	1087.20197677	Eh
Electronic Energy	-1764.43136271	Eh
One Electron Energy	-3072.92055611	Eh
Two Electron Energy	1308.48919340	Eh
Potential Energy	-1351.01387540	Eh
Kinetic Energy	673.78448947	Eh
Virial Ratio	2.00511276
Dispersion correction	-0.016277550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63515	-10.54913	-0.91398
y	-18.51803	18.95344	0.43541
z	-5.99913	7.24375	1.24462
μ [Debye]			4.07801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22938593	Eh
Final Single Point Energy	-677.24566348
CPCM Dielectric	-0.02319429	Eh
Nuclear Repulsion	1087.20197677	Eh
Dispersion correction	-0.016277550	Eh

Report data

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