/Diaminoalkane/Neutral n_7

Title:	/Diaminoalkane/Neutral n_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330845
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C7H18N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

27
/Diaminoalkane/Neutral n_7
C	-2.594577	0.832270	-0.115496
H	-1.924757	0.236779	-0.743360
H	-2.820449	1.752329	-0.675613
N	-3.780926	0.022917	0.167752
H	-4.448998	0.554478	0.712145
H	-4.246742	-0.248547	-0.688096
C	-1.874062	1.200841	1.174011
H	-1.629094	0.281320	1.714041
H	-2.557762	1.767406	1.818371
C	-0.611025	2.021409	0.932317
H	-0.866435	2.935362	0.383330
H	0.070688	1.456304	0.285906
C	0.113861	2.395620	2.221963
H	-0.566763	2.960874	2.869304
H	0.370231	1.482525	2.771373
C	1.379549	3.214053	1.983649
H	2.059461	2.648455	1.335752
H	1.122258	4.126728	1.433303
C	2.105460	3.588997	3.272680
H	2.369411	2.678250	3.823577
H	1.430117	4.159084	3.921990
C	3.371357	4.408422	3.023577
H	4.048053	3.843480	2.374757
H	3.112701	5.318954	2.473986
N	4.118344	4.801972	4.216881
H	3.536739	5.357769	4.831689
H	4.401471	3.984693	4.743274

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C7	1.522437
C1	N4	1.463798
C1	H2	1.094295
C1	H3	1.100572
N4	H5	1.012542
N4	H6	1.011510
C7	C10	1.525454
C7	H9	1.097106
C7	H8	1.094148
C10	C13	1.526001
C10	H11	1.096326
C10	H12	1.096323
C13	H15	1.096047
C13	C16	1.525973
C13	H14	1.096272
C16	H17	1.096336
C16	C19	1.526149
C16	H18	1.096383
C19	H20	1.096639
C19	H21	1.096673
C19	C22	1.528399
C22	H24	1.094542
C22	N25	1.461795
C22	H23	1.094552
N25	H27	1.012519
N25	H26	1.012504

Total SCF energy

	Value	Units
Total Energy	-387.41186745016319	Eh
Nuclear Repulsion	448.18870635630878	Eh
Electronic Energy	-835.60057484347340	Eh
One Electron Energy	-1409.40667302176234	Eh
Two Electron Energy	573.80609817828895	Eh
Potential Energy	-772.82864375853023	Eh
Kinetic Energy	385.41677630836710	Eh
Virial Ratio	2.00517645121965
Dispersion correction	-0.036767638	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-387.41186745	Eh
Final Single Point Energy	-387.44989865
Nuclear Repulsion	448.18870636	Eh
Zero point vibrational energy	0.25523558	Eh
Dispersion correction	-0.036767638	Eh


Total enthalpy	-387.18148375	Eh
Final Gibbs free energy	-387.23197188	Eh

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