dodine_CONF24_octanol

Title:	dodine_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401831
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_CONF24_octanol
N	-0.327371	1.870350	-0.241909
N	0.134529	4.169474	-0.541002
N	1.261544	2.557821	-1.750313
C	-1.612369	-2.242389	-0.969232
C	-0.501186	-3.291002	-0.983602
C	-2.349420	-2.137869	0.362078
C	0.657205	-3.018441	-0.025221
C	-3.432609	-1.059380	0.390527
C	1.405274	-1.718899	-0.297361
C	-2.927294	0.364521	0.160639
C	2.536608	-1.467541	0.691241
C	-1.979918	0.882153	1.238479
C	3.271944	-0.156589	0.445557
C	-1.256290	2.156953	0.825398
C	4.367901	0.107900	1.466737
C	0.303032	2.833204	-0.798645
H	-2.336246	-2.486122	-1.754017
H	-1.194513	-1.270895	-1.245821
H	-0.104544	-3.370282	-2.001156
H	-0.930180	-4.271479	-0.751919
H	-1.637609	-1.959909	1.172727
H	-2.811064	-3.105577	0.585813
H	1.363334	-3.853008	-0.086402
H	0.295305	-3.016769	1.007894
H	-4.186094	-1.293197	-0.368850
H	-3.953582	-1.106547	1.352714
H	1.806980	-1.738088	-1.317042
H	0.717713	-0.868675	-0.261736
H	-2.434057	0.427373	-0.812464
H	-3.788099	1.038430	0.098354
H	3.249852	-2.298732	0.655583
H	2.128390	-1.463756	1.708402
H	-1.222981	0.131376	1.482403
H	-2.540059	1.064489	2.160611
H	2.551306	0.666359	0.461280
H	3.702561	-0.162547	-0.560676
H	-2.008482	2.908211	0.538043
H	-0.745413	2.571391	1.707167
H	4.875233	1.055263	1.277225
H	3.963460	0.150790	2.480280
H	5.125629	-0.678363	1.450338
H	0.898278	4.781517	-0.782384
H	-0.296211	4.412340	0.336069
H	1.377049	3.247349	-2.477654
H	1.195276	1.621748	-2.118585

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	1.443668
N1	C16	1.278456
N2	H42	1.008055
N2	C16	1.371273
N2	H43	1.006864
N3	H45	1.008091
N3	H44	1.008868
N3	C16	1.378497
C4	H18	1.093117
C4	H17	1.095122
C4	C5	1.527915
C4	C6	1.525305
C5	H19	1.095001
C5	H20	1.095011
C5	C7	1.527957
C6	H22	1.095277
C6	H21	1.093388
C6	C8	1.528806
C7	H24	1.094669
C7	C9	1.523967
C7	H23	1.094926
C8	H25	1.095018
C8	H26	1.095190
C8	C10	1.528295
C9	H27	1.096123
C9	H28	1.094025
C9	C11	1.523296
C10	H29	1.092777
C10	H30	1.094997
C10	C12	1.525517
C11	C13	1.523048
C11	H31	1.095841
C11	H32	1.096026
C12	H33	1.093672
C12	C14	1.522954
C12	H34	1.094227
C13	C15	1.521146
C13	H35	1.093988
C13	H36	1.094519
C14	H37	1.101251
C14	H38	1.100123
C15	H39	1.091237
C15	H40	1.092100
C15	H41	1.092076

Solvation input


CPCM Dielectric	-0.02147113Eh
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	-677.22905933	Eh
Nuclear Repulsion	1186.59300193	Eh
Electronic Energy	-1863.82206126	Eh
One Electron Energy	-3272.40834906	Eh
Two Electron Energy	1408.58628780	Eh
Potential Energy	-1351.01516088	Eh
Kinetic Energy	673.78610155	Eh
Virial Ratio	2.00510987
Dispersion correction	-0.019847058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89787	-2.53227	0.36560
y	-9.04085	10.65616	1.61531
z	3.84752	-4.20396	-0.35645
μ [Debye]			4.30603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22905933	Eh
Final Single Point Energy	-677.24890639
CPCM Dielectric	-0.02147113	Eh
Nuclear Repulsion	1186.59300193	Eh
Dispersion correction	-0.019847058	Eh

Report data

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