CHLOROGUANIDE_2

Title:	CHLOROGUANIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286093
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H17ClN5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
CHLOROGUANIDE_2
C	-2.511337	0.365335	1.088889
C	-1.902072	-0.545954	0.237698
C	-2.641371	-1.187871	-0.744748
C	-3.995096	-0.927454	-0.873264
C	-4.595264	-0.005825	-0.028943
C	-3.858946	0.646107	0.949859
H	-1.932463	0.849514	1.864985
H	-2.162821	-1.892890	-1.413307
H	-4.581920	-1.428629	-1.630233
H	-4.343148	1.355360	1.606436
H	-0.249597	-1.800034	0.372770
C	0.441558	0.083787	0.032940
H	1.803572	-1.154250	0.965952
C	2.914695	0.225646	-0.006650
H	3.982254	-1.322045	0.690874
C	5.399603	0.139548	0.092569
H	5.356314	1.213519	0.293902
C	5.850624	-0.108762	-1.342069
H	5.157557	0.308303	-2.073777
H	6.826863	0.344797	-1.508868
H	5.937422	-1.178619	-1.535697
C	6.335452	-0.492222	1.110587
H	7.341834	-0.098747	0.980695
H	6.016818	-0.280897	2.130739
H	6.387143	-1.574668	0.972075
N	0.286476	1.241098	-0.460781
N	2.890088	1.386567	-0.617953
N	-0.510080	-0.828441	0.389720
N	1.743763	-0.387541	0.318427
N	4.044377	-0.386174	0.327011
H	-0.680581	1.452160	-0.672371
H	3.734403	1.826436	-0.932761
Cl	-6.275858	0.331791	-0.194637
H	1.952658	1.789066	-0.764623

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.387868
C1	C6	1.383551
C1	H7	1.082520
C2	N28	1.428479
C2	C3	1.387019
C3	C4	1.384523
C3	H8	1.083066
C4	C5	1.386535
C4	H9	1.080991
C5	Cl33	1.722160
C5	C6	1.387528
C6	H10	1.081011
H11	N28	1.006048
C12	N29	1.413998
C12	N28	1.365674
C12	N26	1.267746
H13	N29	1.005340
C14	N29	1.361159
C14	N30	1.327341
C14	N27	1.312263
H15	N30	1.006037
C16	C18	1.524226
C16	C22	1.520298
C16	N30	1.472408
C16	H17	1.093537
C18	H19	1.090725
C18	H21	1.090697
C18	H20	1.089303
C22	H25	1.092496
C22	H24	1.089448
C22	H23	1.088347
N26	H31	1.012184
N27	H34	1.030676
N27	H32	1.002725

Total SCF energy

	Value	Units
Total Energy	-1163.26762824	Eh
Nuclear Repulsion	1234.53350554	Eh
Electronic Energy	-2397.80113378	Eh
One Electron Energy	-4021.25251541	Eh
Two Electron Energy	1623.45138163	Eh
Potential Energy	-2322.13281512	Eh
Kinetic Energy	1158.86518687	Eh
Virial Ratio	2.00379892
Dispersion correction	-0.013225945	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	49.14839	-44.01667	5.13172
y	-2.09439	1.29728	-0.79712
z	-0.23916	0.46930	0.23014
μ [Debye]			13.21317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1163.26762824	Eh
Final Single Point Energy	-1163.28328675
Nuclear Repulsion	1234.53350554	Eh
Zero point vibrational energy	0.28683499	Eh
Dispersion correction	-0.013225945	Eh


Total enthalpy	-1162.97793478	Eh
Final Gibbs free energy	-1163.04041431	Eh

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