3_gas_sp

Title:	3_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292138
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H24N4O
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
3_gas_sp
C	0.561882	1.397470	-1.789775
N	1.378793	0.915768	-0.675471
C	2.434311	1.841488	-0.253148
C	1.194265	-0.257003	-0.098827
N	2.124560	-1.007045	0.430980
C	1.833703	-2.115555	1.347491
C	3.533507	-0.914905	0.032069
O	-0.038140	-0.821386	-0.076073
C	-1.213055	-0.160008	0.062526
N	-2.202648	-0.704251	-0.595614
C	-2.007924	-1.621944	-1.723939
C	-3.601111	-0.561136	-0.176119
N	-1.295347	0.891415	0.854877
C	-2.254528	1.974973	0.620366
C	-0.451285	1.071350	2.035966
H	1.227046	1.810503	-2.547133
H	-0.115957	2.188616	-1.470730
H	0.004506	0.596950	-2.268908
H	2.823409	1.578168	0.725955
H	3.251918	1.878284	-0.971292
H	1.998558	2.837754	-0.185179
H	0.880205	-1.998250	1.851303
H	1.836162	-3.060290	0.805009
H	2.615707	-2.144749	2.103132
H	3.906105	-1.929780	-0.094346
H	4.131430	-0.422663	0.797079
H	3.643474	-0.401118	-0.917241
H	-2.136962	-2.651965	-1.393837
H	-1.029376	-1.516378	-2.179472
H	-2.761576	-1.398463	-2.476020
H	-4.071437	-1.538810	-0.262262
H	-3.673538	-0.250226	0.861192
H	-4.139298	0.136628	-0.815232
H	-1.730311	2.920656	0.752714
H	-3.082426	1.944160	1.326991
H	-2.642371	1.946113	-0.393677
H	0.303916	1.838808	1.868133
H	0.020396	0.143898	2.350115
H	-1.083309	1.395998	2.861419

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.463234
C1	H17	1.089572
C1	H16	1.089326
C1	H18	1.086770
N2	C3	1.466094
N2	C4	1.319834
C3	H21	1.089517
C3	H20	1.088837
C3	H19	1.085991
C4	O8	1.355680
C4	N5	1.307175
N5	C6	1.467442
N5	C7	1.467226
C6	H23	1.089411
C6	H24	1.087831
C6	H22	1.084779
C7	H26	1.088602
C7	H25	1.088477
C7	H27	1.085016
O8	C9	1.355380
C9	N13	1.319122
C9	N10	1.307151
N10	C11	1.467377
N10	C12	1.467023
C11	H28	1.089294
C11	H30	1.087916
C11	H29	1.084532
C12	H33	1.088570
C12	H31	1.088335
C12	H32	1.085322
N13	C14	1.465988
N13	C15	1.462802
C14	H34	1.089328
C14	H35	1.088891
C14	H36	1.086066
C15	H37	1.089719
C15	H39	1.089139
C15	H38	1.086895

Total SCF energy

	Value	Units
Total Energy	-685.00243153	Eh
Nuclear Repulsion	1204.47731176	Eh
Electronic Energy	-1889.47974328	Eh
One Electron Energy	-3287.83530449	Eh
Two Electron Energy	1398.35556120	Eh
Potential Energy	-1369.24087425	Eh
Kinetic Energy	684.23844273	Eh
Virial Ratio	2.00111655
DLPNO-CCSD(T) CCSD Energy	-687.9127796	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.0321237
T1 diagnostic	0.011483734

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.16483	-0.15077	0.01407
y	3.65079	-3.37700	0.27379
z	0.30640	-0.28440	0.02200
μ [Debye]			0.69907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-685.00243153	Eh
Final Single Point Energy	-688.0321237
Nuclear Repulsion	1204.47731176	Eh
DLPNO-CCSD(T) CCSD Energy	-687.9127796	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.0321237

Report data

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