DIPy_MeCN_hess

Title:	DIPy_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292185
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H17N3
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

30
DIPy_MeCN_hess
C	-2.169278	-1.206770	1.872446
N	-1.307165	-1.057426	0.701306
C	-1.198202	-2.260756	-0.125881
C	-0.684369	0.060412	0.429137
N	-1.052182	1.267330	0.773780
C	-0.112902	2.375947	0.955534
C	-2.451518	1.616548	1.008859
N	0.528449	-0.048380	-0.330143
C	0.627174	0.621904	-1.499800
C	1.776705	0.529598	-2.239439
C	2.827050	-0.248294	-1.768539
C	2.699360	-0.925628	-0.562200
C	1.533093	-0.815426	0.148313
H	-1.963424	-2.188209	2.294299
H	-3.221049	-1.156056	1.598259
H	-1.937208	-0.457440	2.622269
H	-0.604343	-3.014158	0.388813
H	-0.769076	-2.049553	-1.099940
H	-2.203718	-2.647606	-0.278280
H	-0.347914	2.853536	1.904692
H	-0.236828	3.101633	0.153621
H	0.917038	2.036917	0.996140
H	-2.615410	2.595184	0.562157
H	-2.672242	1.674952	2.072596
H	-3.113612	0.906544	0.524090
H	-0.230855	1.200645	-1.812163
H	1.841686	1.063015	-3.175737
H	3.741857	-0.325490	-2.339908
H	3.499407	-1.533046	-0.166722
H	1.374767	-1.303816	1.099613

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.461886
C1	H15	1.088105
C1	H14	1.087915
C1	H16	1.085167
N2	C3	1.464279
N2	C4	1.308248
C3	H17	1.088666
C3	H19	1.088090
C3	H18	1.085148
C4	N8	1.435015
C4	N5	1.307944
N5	C6	1.464347
N5	C7	1.461286
C6	H21	1.088596
C6	H20	1.088220
C6	H22	1.085065
C7	H23	1.088178
C7	H24	1.087964
C7	H25	1.085115
N8	C9	1.351712
N8	C13	1.351514
C9	C10	1.370039
C9	H26	1.081076
C10	C11	1.389276
C10	H27	1.079542
C11	C12	1.389367
C11	H28	1.081339
C12	C13	1.370092
C12	H29	1.079553
C13	H30	1.081001

Solvation input


CPCM Dielectric	-0.27195784Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-554.02377075	Eh
Nuclear Repulsion	854.85988521	Eh
Electronic Energy	-1408.88365596	Eh
One Electron Energy	-2411.97178802	Eh
Two Electron Energy	1003.08813205	Eh
Potential Energy	-1103.62595175	Eh
Kinetic Energy	549.60218099	Eh
Virial Ratio	2.00804507
Dispersion correction	-0.019996006	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01782	8.07624	0.05843
y	0.71174	-0.71943	-0.00769
z	5.01748	-5.05208	-0.03460
μ [Debye]			0.17370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.02377075	Eh
CPCM Dielectric	-0.27195784	Eh
Nuclear Repulsion	854.85988521	Eh
Zero point vibrational energy	0.27519622	Eh
Dispersion correction	-0.019996006	Eh

Report data

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