ferimzone_E_CONF15_gas

Title:	ferimzone_E_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401719
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ferimzone_E_CONF15_gas
N	-0.218075	1.274544	0.734719
N	0.256789	0.165718	0.160052
N	1.878930	-1.160681	-0.684223
N	2.370449	1.089928	-0.094935
C	-2.415544	0.208861	0.832973
C	-2.967057	-0.002843	-0.437364
C	-1.447447	1.317738	1.062748
C	-2.774045	-0.618050	1.892947
C	-3.870620	-1.048014	-0.600719
C	-2.592584	0.874486	-1.597001
C	-3.671460	-1.658468	1.711478
C	-4.221816	-1.871345	0.457999
C	-1.962952	2.557292	1.720389
C	3.131507	-1.337305	-1.072228
C	3.625221	0.907464	-0.481938
C	1.565054	0.045801	-0.213642
C	4.063906	-0.309901	-0.987956
C	3.507893	-2.686546	-1.601256
C	4.557682	2.071144	-0.347763
H	-2.338480	-0.446133	2.869911
H	-4.307409	-1.218836	-1.577191
H	-2.712748	1.931947	-1.358514
H	-1.550786	0.732107	-1.889421
H	-3.210336	0.659494	-2.467536
H	-3.937652	-2.296944	2.543158
H	-4.926179	-2.677805	0.302107
H	-1.169262	3.293887	1.824545
H	-2.779291	2.995565	1.141464
H	-2.370077	2.336827	2.709730
H	5.088564	-0.452624	-1.304029
H	-0.307798	-0.672151	0.076606
H	4.259257	-3.155896	-0.964468
H	2.637528	-3.336388	-1.644325
H	3.937383	-2.608963	-2.600799
H	5.343113	1.854031	0.378120
H	5.049248	2.291942	-1.295926
H	4.017047	2.954037	-0.016998

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	N2	1.336126
N1	C7	1.273116
N2	C16	1.365864
N2	H31	1.013778
N3	C16	1.332503
N3	C14	1.323138
N4	C16	1.323992
N4	C15	1.325714
C5	C7	1.489838
C5	C8	1.391348
C5	C6	1.400979
C6	C9	1.391220
C6	C10	1.501564
C7	C13	1.494902
C8	H20	1.083389
C8	C11	1.385913
C9	C12	1.386397
C9	H21	1.083265
C10	H23	1.091386
C10	H22	1.090660
C10	H24	1.088885
C11	C12	1.385431
C11	H25	1.081758
C12	H26	1.082038
C13	H27	1.087826
C13	H29	1.092315
C13	H28	1.092541
C14	C17	1.389974
C14	C18	1.497327
C15	C19	1.497210
C15	C17	1.389416
C17	H30	1.081756
C18	H34	1.090673
C18	H33	1.087053
C18	H32	1.091025
C19	H37	1.086826
C19	H36	1.090597
C19	H35	1.091305

Total SCF energy

	Value	Units
Total Energy	-801.49578654	Eh
Nuclear Repulsion	1355.98835080	Eh
Electronic Energy	-2157.48413734	Eh
One Electron Energy	-3776.92612913	Eh
Two Electron Energy	1619.44199179	Eh
Potential Energy	-1599.46733347	Eh
Kinetic Energy	797.97154693	Eh
Virial Ratio	2.00441650
Dispersion correction	-0.014992861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02926	-1.19324	-0.16398
y	1.87238	-2.32024	-0.44786
z	-3.22927	2.99474	-0.23452
μ [Debye]			1.35091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.49578654	Eh
Final Single Point Energy	-801.5107794
Nuclear Repulsion	1355.9883508	Eh
Dispersion correction	-0.014992861	Eh

Report data

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