dodine_CONF1010_water

Title:	dodine_CONF1010_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401724
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_CONF1010_water
N	-2.850592	3.401237	1.451976
N	-1.232391	4.141377	-0.132552
N	-0.819575	4.233282	2.126273
C	0.119674	-0.980780	-0.314391
C	1.335412	-1.638273	-0.956065
C	-1.171667	-1.239529	-1.081724
C	2.628434	-1.356865	-0.200065
C	-2.420894	-0.654044	-0.429317
C	3.884557	-1.883110	-0.891149
C	-2.412988	0.865904	-0.305801
C	3.931347	-3.394339	-1.103502
C	-3.721868	1.413726	0.248875
C	3.886876	-4.206474	0.184841
C	-3.750592	2.929691	0.427908
C	4.041944	-5.700148	-0.059331
C	-1.709944	3.886771	1.132353
H	0.299631	0.095767	-0.236814
H	0.009447	-1.344870	0.713292
H	1.435607	-1.282448	-1.987843
H	1.165876	-2.717670	-1.023114
H	-1.306158	-2.320141	-1.192938
H	-1.074224	-0.841668	-2.097686
H	2.553909	-1.767093	0.811848
H	2.733742	-0.274663	-0.073417
H	-3.297236	-0.958072	-1.010607
H	-2.551864	-1.094318	0.565205
H	3.985211	-1.387107	-1.861707
H	4.761040	-1.583023	-0.308088
H	-1.585265	1.177584	0.336751
H	-2.221294	1.307487	-1.291223
H	4.851671	-3.639405	-1.643314
H	3.112291	-3.709025	-1.758089
H	-3.936905	0.936264	1.210219
H	-4.541104	1.133718	-0.420719
H	2.944633	-4.024733	0.709242
H	4.679173	-3.861444	0.856795
H	-3.609581	3.399651	-0.555390
H	-4.766833	3.206177	0.722919
H	3.248303	-6.080151	-0.705575
H	4.994302	-5.926531	-0.542623
H	4.004087	-6.265630	0.872742
H	-0.229051	4.175466	-0.222717
H	-1.664201	3.632364	-0.885654
H	-0.195982	4.994854	1.906591
H	-1.245045	4.335207	3.033062

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	1.280227
N1	C14	1.442592
N2	H43	1.006338
N2	H42	1.007960
N2	C16	1.375815
N3	H44	1.008524
N3	H45	1.006817
N3	C16	1.378660
C4	H17	1.094238
C4	C5	1.523831
C4	H18	1.095830
C4	C6	1.524242
C5	H19	1.096000
C5	C7	1.524018
C5	H20	1.094685
C6	C8	1.526105
C6	H21	1.094613
C6	H22	1.095430
C7	C9	1.527212
C7	H24	1.094665
C7	H23	1.094445
C8	H26	1.095476
C8	C10	1.524979
C8	H25	1.094672
C9	H27	1.094593
C9	H28	1.094639
C9	C11	1.526793
C10	C12	1.523464
C10	H29	1.093226
C10	H30	1.096722
C11	H31	1.094738
C11	H32	1.094698
C11	C13	1.523604
C12	C14	1.526770
C12	H34	1.094490
C12	H33	1.094711
C13	H35	1.093548
C13	H36	1.094670
C13	C15	1.521423
C14	H38	1.093719
C14	H37	1.098918
C15	H40	1.091699
C15	H41	1.090854
C15	H39	1.091742

Solvation input


CPCM Dielectric	-0.02717910Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.21962558	Eh
Nuclear Repulsion	1098.74874293	Eh
Electronic Energy	-1775.96836851	Eh
One Electron Energy	-3095.49947610	Eh
Two Electron Energy	1319.53110760	Eh
Potential Energy	-1351.01799315	Eh
Kinetic Energy	673.79836757	Eh
Virial Ratio	2.00507757
Dispersion correction	-0.016887022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.78468	-10.60246	1.18222
y	-19.39673	19.91558	0.51885
z	-5.91526	4.94140	-0.97386
μ [Debye]			4.11052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.21962558	Eh
Final Single Point Energy	-677.2365126
CPCM Dielectric	-0.0271791	Eh
Nuclear Repulsion	1098.74874293	Eh
Dispersion correction	-0.016887022	Eh

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