imazethapyr_CONF27_gas

Title:	imazethapyr_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430031
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF27_gas
O	3.398880	2.522697	-0.162435
O	-0.333745	-2.187819	1.293824
O	-1.004438	-2.809372	-0.748864
N	1.337585	-0.360408	-0.293925
N	1.190586	1.861607	-0.047731
N	-1.523132	1.731968	-0.047375
C	2.695236	0.160265	-0.354401
C	3.559604	-0.420805	0.786608
C	2.544932	1.676780	-0.177848
C	3.287296	-0.112156	-1.736418
C	2.974896	-0.107226	2.161508
C	3.768949	-1.923176	0.636823
C	0.566786	0.633012	-0.118418
C	-0.895132	0.561434	-0.018403
C	-1.579055	-0.647573	0.047900
C	-3.635095	0.605357	-0.004537
C	-2.967164	-0.608899	0.027969
C	-2.839718	1.750500	-0.028630
C	-5.133938	0.738961	-0.010174
C	-0.916543	-1.986553	0.115855
C	-5.911414	-0.566455	-0.018358
H	4.531029	0.078871	0.708315
H	4.315287	0.246298	-1.787605
H	3.269425	-1.177035	-1.958679
H	2.713416	0.393458	-2.513454
H	1.999244	-0.576374	2.295727
H	3.633365	-0.487606	2.943323
H	2.865899	0.963884	2.336312
H	2.813771	-2.448813	0.620490
H	4.349629	-2.307277	1.476508
H	4.310279	-2.183381	-0.271968
H	0.707901	2.739719	0.053421
H	-3.519593	-1.539503	0.048839
H	-3.303760	2.732227	-0.041440
H	-5.430342	1.330235	0.861216
H	-5.423354	1.336636	-0.879127
H	-5.684702	-1.168750	-0.898687
H	-6.981639	-0.365467	-0.028923
H	-5.704148	-1.169389	0.866376
H	0.116384	-3.042924	1.269796

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.202098
O2	H40	0.966643
O2	C20	1.329576
O3	C20	1.196869
N4	C7	1.455326
N4	C13	1.269574
N5	H32	1.007123
N5	C9	1.373078
N5	C13	1.379699
N6	C18	1.316850
N6	C14	1.328673
C7	C10	1.527979
C7	C9	1.534138
C7	C8	1.544887
C8	C12	1.524264
C8	C11	1.526619
C8	H22	1.095204
C10	H25	1.090307
C10	H23	1.089897
C10	H24	1.087974
C11	H28	1.090740
C11	H27	1.090644
C11	H26	1.090876
C12	H30	1.090777
C12	H31	1.089333
C12	H29	1.090379
C13	C14	1.467082
C14	C15	1.390627
C15	C17	1.388791
C15	C20	1.495462
C16	C18	1.394474
C16	C19	1.504796
C16	C17	1.386220
C17	H33	1.082422
C18	H34	1.085950
C19	H35	1.093975
C19	H36	1.093644
C19	C21	1.519423
C21	H38	1.088985
C21	H37	1.090475
C21	H39	1.090524

Total SCF energy

	Value	Units
Total Energy	-973.11280136	Eh
Nuclear Repulsion	1732.26020365	Eh
Electronic Energy	-2705.37300501	Eh
One Electron Energy	-4764.60453228	Eh
Two Electron Energy	2059.23152727	Eh
Potential Energy	-1942.14022767	Eh
Kinetic Energy	969.02742631	Eh
Virial Ratio	2.00421595
Dispersion correction	-0.020144948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08480	-1.98503	-1.90023
y	-6.00823	5.77725	-0.23098
z	3.45705	-2.85227	0.60478
μ [Debye]			5.10262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11280136	Eh
Final Single Point Energy	-973.13294631
Nuclear Repulsion	1732.26020365	Eh
Dispersion correction	-0.020144948	Eh

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