CHLORPYRAMINE_3

Title:	CHLORPYRAMINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286087
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H21ClN3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
CHLORPYRAMINE_3
C	2.378006	-0.903539	-1.176924
C	1.129457	-1.099421	-0.611404
C	0.957973	-1.103106	0.773352
C	2.074341	-0.927948	1.579486
C	3.333563	-0.733387	1.028146
C	3.477853	-0.711446	-0.349100
H	2.508804	-0.915606	-2.250754
H	0.276229	-1.268363	-1.261294
H	1.967623	-0.945413	2.658097
H	4.198751	-0.597902	1.662760
C	-0.423462	-1.261176	1.365634
H	-0.832782	-2.234911	1.110603
H	-0.362164	-1.240768	2.456553
C	-1.287681	1.032592	1.642882
H	-2.192625	1.190691	2.232571
H	-0.444936	0.977987	2.332641
C	-1.138048	2.234087	0.716363
H	-0.943844	3.153016	1.267484
H	-2.048263	2.344695	0.133621
C	-0.249519	2.640317	-1.563860
H	-0.343004	3.715912	-1.431665
H	0.588267	2.418804	-2.220755
H	-1.168616	2.236542	-1.980600
C	1.310704	2.404189	0.318038
H	1.440804	1.935883	1.289103
H	2.096016	2.061294	-0.351243
H	1.340921	3.487122	0.413448
N	-0.007544	2.011241	-0.242029
N	-1.338631	-0.219456	0.907157
C	-2.530805	-0.541101	0.244646
C	-2.710985	-1.752823	-0.435122
C	-4.621252	0.171505	-0.363928
C	-3.915707	-1.973103	-1.069049
H	-1.939279	-2.506809	-0.480422
C	-4.904948	-0.998928	-1.034220
H	-5.349633	0.972910	-0.313860
H	-4.080474	-2.905335	-1.593923
H	-5.860131	-1.142103	-1.518047
N	-3.464852	0.402623	0.258760
Cl	5.031224	-0.444337	-1.046609
H	0.014649	0.992066	-0.380461

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	C6	1.389912
C1	C2	1.384578
C1	H7	1.081834
C2	C3	1.395338
C2	H8	1.085770
C3	C11	1.511339
C3	C4	1.388096
C4	C5	1.388333
C4	H9	1.084018
C5	C6	1.384958
C5	H10	1.081500
C6	Cl40	1.723609
C11	N29	1.460451
C11	H13	1.092830
C11	H12	1.086620
C14	C17	1.524604
C14	N29	1.453104
C14	H15	1.091628
C14	H16	1.090398
C17	N28	1.498738
C17	H18	1.088981
C17	H19	1.086422
C20	N28	1.483754
C20	H21	1.087713
C20	H22	1.087412
C20	H23	1.086943
C24	N28	1.485214
C24	H27	1.087548
C24	H26	1.087304
C24	H25	1.085911
N28	H41	1.028773
N29	C30	1.401305
C30	C31	1.401007
C30	N39	1.327877
C31	C33	1.379037
C31	H34	1.079851
C32	C35	1.378292
C32	N39	1.333573
C32	H36	1.084111
C33	C35	1.388822
C33	H37	1.082450
C35	H38	1.080260

Total SCF energy

	Value	Units
Total Energy	-1246.65017574	Eh
Nuclear Repulsion	1701.16285372	Eh
Electronic Energy	-2947.81302946	Eh
One Electron Energy	-5059.92407162	Eh
Two Electron Energy	2112.11104217	Eh
Potential Energy	-2488.33245032	Eh
Kinetic Energy	1241.68227458	Eh
Virial Ratio	2.00400094
Dispersion correction	-0.023742350	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12438	17.38137	-0.74301
y	12.59309	-10.49997	2.09313
z	3.67973	-3.67801	0.00172
μ [Debye]			5.64556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1246.65017574	Eh
Final Single Point Energy	-1246.6765961
Nuclear Repulsion	1701.16285372	Eh
Zero point vibrational energy	0.35507325	Eh
Dispersion correction	-0.023742350	Eh


Total enthalpy	-1246.3019158	Eh
Final Gibbs free energy	-1246.36679861	Eh

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