Amitraz_CONF18_gas

Title:	Amitraz_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Amitraz_CONF18_gas
N	-0.056801	-1.175970	0.383506
N	2.253069	-1.026458	0.356722
N	-2.355026	-1.143912	0.266553
C	4.488617	-0.837252	-0.489005
C	-3.906089	0.697584	0.735084
C	3.401947	-0.257156	0.183026
C	-3.536887	-0.441506	0.009871
C	5.768357	1.214446	-0.175387
C	-5.967673	0.849807	-0.565304
C	5.640565	-0.086837	-0.659432
C	-5.115913	1.314976	0.425982
C	3.524211	1.033623	0.688222
C	-4.401259	-0.938970	-0.964264
C	4.691991	1.760233	0.507499
C	-5.589613	-0.298627	-1.255949
C	4.382149	-2.233658	-1.021803
C	-3.061381	1.237399	1.856159
C	7.040923	1.982519	-0.383301
C	-7.263319	1.542988	-0.872419
C	1.118730	-0.506078	0.161502
C	-1.247479	-0.560679	0.100598
C	-0.067770	-2.529469	0.899673
H	6.476258	-0.534332	-1.187619
H	-5.403157	2.194772	0.992320
H	2.711473	1.463094	1.262054
H	-4.120245	-1.840153	-1.493902
H	4.764874	2.760096	0.918302
H	-6.236103	-0.701867	-2.026753
H	4.078930	-2.931720	-0.241056
H	3.633598	-2.305528	-1.812561
H	5.332412	-2.571586	-1.433002
H	-2.624214	0.437376	2.453793
H	-2.239163	1.862252	1.501708
H	-3.660583	1.856232	2.522882
H	7.898623	1.458372	0.041253
H	7.248178	2.131263	-1.444422
H	6.995704	2.966499	0.081915
H	-7.395143	2.434251	-0.260227
H	-7.313169	1.852559	-1.917593
H	-8.118780	0.890566	-0.689223
H	0.977779	0.514248	-0.208373
H	-1.143549	0.458566	-0.283084
H	-0.439530	-3.222230	0.145838
H	-0.722103	-2.590747	1.766842
H	0.945523	-2.800620	1.174975

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	C22	1.448623
N1	C20	1.371100
N1	C21	1.369793
N2	C20	1.263183
N2	C6	1.393527
N3	C7	1.398590
N3	C21	1.262681
C4	C10	1.385335
C4	C16	1.498385
C4	C6	1.403207
C5	C11	1.392979
C5	C17	1.503909
C5	C7	1.399918
C6	C12	1.391503
C7	C13	1.394112
C8	C10	1.394262
C8	C18	1.500863
C8	C14	1.386644
C9	C11	1.387273
C9	C19	1.501172
C9	C15	1.392415
C10	H23	1.085180
C11	H24	1.085029
C12	C14	1.387203
C12	H25	1.083638
C13	H26	1.082412
C13	C15	1.381052
C14	H27	1.083419
C15	H28	1.083831
C16	H29	1.090320
C16	H30	1.091234
C16	H31	1.089165
C17	H33	1.091842
C17	H34	1.089274
C17	H32	1.090100
C18	H37	1.089352
C18	H36	1.091356
C18	H35	1.091158
C19	H39	1.091196
C19	H38	1.089269
C19	H40	1.091343
C20	H41	1.094413
C21	H42	1.094017
C22	H45	1.084471
C22	H44	1.088067
C22	H43	1.089216

Total SCF energy

	Value	Units
Total Energy	-902.19732912	Eh
Nuclear Repulsion	1606.04626743	Eh
Electronic Energy	-2508.24359655	Eh
One Electron Energy	-4408.60449594	Eh
Two Electron Energy	1900.36089939	Eh
Potential Energy	-1800.27943472	Eh
Kinetic Energy	898.08210561	Eh
Virial Ratio	2.00458224
Dispersion correction	-0.017370650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67461	-1.63106	0.04355
y	4.09646	-3.55173	0.54472
z	-0.42557	0.26163	-0.16395
μ [Debye]			1.45016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.19732912	Eh
Final Single Point Energy	-902.21469977
Nuclear Repulsion	1606.04626743	Eh
Dispersion correction	-0.017370650	Eh

Report data

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