amicarbazone_CONF9_gas

Title:	amicarbazone_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402981
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_CONF9_gas
O	2.013472	1.551302	-0.250531
O	-0.579248	2.881676	-0.565595
N	1.805710	-0.695825	0.111969
N	-0.060603	0.605025	-0.171527
N	-2.122520	1.176472	-0.328223
N	-0.810644	-0.533199	-0.014785
N	-3.286651	1.881874	-0.511090
C	3.217077	-1.066398	0.232332
C	-3.222121	-1.063266	0.026571
C	-2.037617	-0.169772	-0.111943
C	3.869918	-0.349310	1.415043
C	3.232368	-2.573202	0.483973
C	3.972659	-0.761422	-1.061902
C	1.356662	0.552062	-0.111209
C	-0.842547	1.725830	-0.379600
C	-2.832599	-2.524248	-0.157806
C	-3.900759	-0.831929	1.379623
H	-3.932650	-0.779566	-0.755460
H	1.111080	-1.419959	0.204810
H	3.893550	0.728213	1.266602
H	3.329550	-0.556287	2.339816
H	4.897139	-0.694581	1.542214
H	2.774137	-3.121089	-0.342232
H	2.702301	-2.830538	1.403588
H	4.257081	-2.928663	0.585874
H	5.003078	-1.112070	-0.986197
H	3.508084	-1.265717	-1.910388
H	3.995988	0.306220	-1.269181
H	-2.380713	-2.703293	-1.132596
H	-3.717294	-3.155199	-0.075835
H	-2.121293	-2.844097	0.603156
H	-4.778352	-1.471934	1.472039
H	-4.231271	0.199142	1.495238
H	-3.222927	-1.071695	2.199726
H	-3.339915	2.615961	0.184085
H	-3.264297	2.326371	-1.420742

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	1.203865
O2	C15	1.199959
N3	C14	1.344870
N3	C8	1.464161
N3	H19	1.007720
N4	C14	1.419536
N4	N6	1.372109
N4	C15	1.382366
N5	C10	1.366147
N5	C15	1.393831
N5	N7	1.373402
N6	C10	1.283348
N7	H36	1.012691
N7	H35	1.012417
C8	C13	1.529365
C8	C12	1.527748
C8	C11	1.529451
C9	C17	1.531279
C9	C16	1.523217
C9	H18	1.094034
C9	C10	1.490157
C11	H20	1.087956
C11	H22	1.091131
C11	H21	1.090891
C12	H25	1.089391
C12	H24	1.092193
C12	H23	1.092140
C13	H28	1.087827
C13	H27	1.090904
C13	H26	1.091077
C16	H29	1.089254
C16	H30	1.089726
C16	H31	1.089643
C17	H34	1.090648
C17	H32	1.090099
C17	H33	1.088904

Total SCF energy

	Value	Units
Total Energy	-816.82201304	Eh
Nuclear Repulsion	1310.80335051	Eh
Electronic Energy	-2127.62536355	Eh
One Electron Energy	-3713.22081755	Eh
Two Electron Energy	1585.59545400	Eh
Potential Energy	-1630.18904643	Eh
Kinetic Energy	813.36703338	Eh
Virial Ratio	2.00424775
Dispersion correction	-0.015763613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30825	-5.75177	-1.44352
y	-18.49678	16.83036	-1.66642
z	5.03900	-4.79558	0.24342
μ [Debye]			5.63796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.82201304	Eh
Final Single Point Energy	-816.83777665
Nuclear Repulsion	1310.80335051	Eh
Dispersion correction	-0.015763613	Eh

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