imazapyr_CONF2_gas

Title:	imazapyr_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
imazapyr_CONF2_gas
O	-2.873656	2.283913	-0.217622
O	1.547398	-2.389787	1.464556
O	1.257921	-2.551535	-0.749943
N	-0.636446	-0.370923	0.513874
N	-0.630861	1.756198	-0.181941
N	2.111717	1.780149	-0.139190
C	-2.030439	0.048591	0.444321
C	-2.770455	-0.873001	-0.555970
C	-1.974669	1.507031	-0.032023
C	-2.640696	-0.002458	1.843803
C	-4.271594	-0.612212	-0.625157
C	-2.152355	-0.821721	-1.950566
C	0.070212	0.616473	0.145026
C	1.534425	0.600673	0.046866
C	2.250550	-0.590641	0.145857
C	3.632953	-0.514608	0.076483
C	3.430217	1.838517	-0.211985
C	4.237903	0.718114	-0.099256
C	1.596164	-1.935824	0.218871
H	-2.615907	-1.883989	-0.163255
H	-3.633822	0.442404	1.853164
H	-2.712674	-1.035437	2.184140
H	-2.022414	0.543407	2.556546
H	-4.730795	-1.314719	-1.321876
H	-4.763630	-0.749580	0.337167
H	-4.494662	0.394594	-0.975221
H	-2.646624	-1.543344	-2.601813
H	-1.092862	-1.074383	-1.939266
H	-2.274260	0.159811	-2.413887
H	-0.209157	2.627647	-0.459795
H	4.233286	-1.412229	0.148815
H	3.861755	2.820186	-0.367220
H	5.313236	0.808467	-0.159560
H	1.100849	-3.247524	1.461644

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	1.202568
O2	C19	1.326722
O2	H34	0.967020
O3	C19	1.196708
N4	C13	1.269002
N4	C7	1.457411
N5	C13	1.377456
N5	H30	1.007204
N5	C9	1.374911
N6	C17	1.321797
N6	C14	1.326291
C7	C10	1.527603
C7	C9	1.535272
C7	C8	1.548398
C8	C11	1.525194
C8	H20	1.095540
C8	C12	1.526295
C10	H23	1.090066
C10	H21	1.088250
C10	H22	1.089980
C11	H26	1.089019
C11	H24	1.090779
C11	H25	1.089512
C12	H28	1.089262
C12	H27	1.090488
C12	H29	1.092214
C13	C14	1.467585
C14	C15	1.393508
C15	C16	1.386229
C15	C19	1.497688
C16	H31	1.082292
C16	C18	1.384360
C17	H32	1.083511
C17	C18	1.385773
C18	H33	1.080806

Total SCF energy

	Value	Units
Total Energy	-894.47320690	Eh
Nuclear Repulsion	1483.00079324	Eh
Electronic Energy	-2377.47400014	Eh
One Electron Energy	-4162.59138849	Eh
Two Electron Energy	1785.11738836	Eh
Potential Energy	-1785.27944872	Eh
Kinetic Energy	890.80624182	Eh
Virial Ratio	2.00411646
Dispersion correction	-0.017259985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.91577	17.65115	1.73538
y	-4.05198	3.65796	-0.39401
z	-1.85193	2.38702	0.53509
μ [Debye]			4.72330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.4732069	Eh
Final Single Point Energy	-894.49046688
Nuclear Repulsion	1483.00079324	Eh
Dispersion correction	-0.017259985	Eh

Report data

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