amicarbazone_CONF6_water

Title:	amicarbazone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402973
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
amicarbazone_CONF6_water
O	1.973365	1.527016	0.510031
O	-0.638088	2.663798	0.812551
N	1.939495	-0.654462	-0.168357
N	-0.017543	0.488307	0.148683
N	-2.104741	0.958965	0.258534
N	-0.702709	-0.643236	-0.214717
N	-3.302600	1.610534	0.440359
C	3.380137	-0.940424	-0.228183
C	-3.052292	-1.289460	-0.458636
C	-1.950927	-0.339146	-0.142260
C	3.493160	-2.394300	-0.676360
C	4.071842	-0.042093	-1.251313
C	4.024269	-0.785207	1.147817
C	1.393520	0.508625	0.182177
C	-0.863954	1.526483	0.455989
C	-3.922677	-1.574448	0.763915
C	-3.877191	-0.819639	-1.655371
H	-2.547663	-2.216811	-0.738549
H	1.308106	-1.403030	-0.413378
H	3.041800	-2.546274	-1.658630
H	4.540742	-2.685383	-0.745092
H	3.006670	-3.068867	0.030611
H	4.022739	1.009481	-0.974574
H	3.626116	-0.158005	-2.240174
H	5.125571	-0.313044	-1.328619
H	3.544953	-1.435132	1.881195
H	5.077542	-1.063756	1.096052
H	3.973266	0.239175	1.512204
H	-4.473812	-0.691468	1.082411
H	-3.326348	-1.929895	1.604694
H	-4.647194	-2.351937	0.521130
H	-3.248490	-0.640470	-2.527979
H	-4.427016	0.093621	-1.434462
H	-4.600941	-1.589603	-1.922833
H	-3.363353	1.932845	1.398719
H	-3.339050	2.416533	-0.172094

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	C14	1.216893
O2	C15	1.213111
N3	C14	1.331816
N3	C8	1.469967
N3	H19	1.009476
N4	C14	1.411607
N4	C15	1.374285
N4	N6	1.371824
N5	N7	1.375670
N5	C10	1.367255
N5	C15	1.378629
N6	C10	1.286767
N7	H35	1.012931
N7	H36	1.012947
C8	C13	1.527211
C8	C11	1.525579
C8	C12	1.527170
C9	H18	1.092237
C9	C17	1.527536
C9	C16	1.527553
C9	C10	1.488689
C11	H21	1.089441
C11	H20	1.091639
C11	H22	1.091568
C12	H25	1.090750
C12	H23	1.088487
C12	H24	1.090850
C13	H28	1.088457
C13	H26	1.090866
C13	H27	1.090712
C16	H30	1.090349
C16	H29	1.088505
C16	H31	1.090119
C17	H32	1.090326
C17	H34	1.090043
C17	H33	1.088647

Solvation input


CPCM Dielectric	-0.04529529Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.84239987	Eh
Nuclear Repulsion	1307.73126215	Eh
Electronic Energy	-2124.57366203	Eh
One Electron Energy	-3707.28609736	Eh
Two Electron Energy	1582.71243533	Eh
Potential Energy	-1630.17910661	Eh
Kinetic Energy	813.33670673	Eh
Virial Ratio	2.00431026
Dispersion correction	-0.015872325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20522	-5.08045	-1.87522
y	-15.41314	12.66411	-2.74904
z	-4.71332	3.82380	-0.88952
μ [Debye]			8.75535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.84239987	Eh
Final Single Point Energy	-816.8582722
CPCM Dielectric	-0.04529529	Eh
Nuclear Repulsion	1307.73126215	Eh
Dispersion correction	-0.015872325	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License