3_sp

Title:	3_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292076
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_sp
C	2.411825	-1.821802	-0.251035
N	1.356527	-0.908148	-0.685472
C	0.520700	-1.424737	-1.765695
C	1.181920	0.273767	-0.131806
N	2.125533	1.032326	0.359302
C	3.516258	0.926883	-0.076323
C	1.857455	2.146626	1.267484
O	-0.045763	0.836920	-0.078989
C	-1.203396	0.160804	0.090255
N	-2.222790	0.711322	-0.512629
C	-2.079336	1.666791	-1.610687
C	-3.593667	0.528537	-0.040904
N	-1.250641	-0.916826	0.845190
C	-2.189400	-2.005476	0.579366
C	-0.387931	-1.128379	2.004093
H	3.218355	-1.875570	-0.979915
H	1.965652	-2.810308	-0.151224
H	2.807418	-1.532722	0.717845
H	-0.088005	-0.651532	-2.224893
H	1.180835	-1.810709	-2.541039
H	-0.107733	-2.240513	-1.412342
H	3.591893	0.397542	-1.020279
H	4.127560	0.436721	0.679099
H	3.887952	1.938606	-0.225152
H	2.660993	2.181008	1.999308
H	0.918643	2.029328	1.797574
H	1.844932	3.082664	0.710825
H	-1.138784	1.551388	-2.138713
H	-2.158507	2.683715	-1.228960
H	-2.889401	1.488193	-2.313472
H	-4.141094	-0.159446	-0.682121
H	-4.081603	1.500613	-0.072428
H	-3.611020	0.176881	0.985534
H	-3.003342	-2.017574	1.301900
H	-1.635882	-2.939912	0.659585
H	-2.590158	-1.939437	-0.427692
H	0.105001	-0.215274	2.325270
H	-1.016889	-1.456523	2.830135
H	0.349446	-1.904728	1.804608

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	1.461900
C1	H17	1.089117
C1	H16	1.088415
C1	H18	1.085721
N2	C3	1.460258
N2	C4	1.316798
C3	H20	1.088995
C3	H21	1.088704
C3	H19	1.085924
C4	O8	1.351716
C4	N5	1.306524
N5	C7	1.462301
N5	C6	1.461165
C6	H23	1.088399
C6	H24	1.088067
C6	H22	1.084885
C7	H27	1.089125
C7	H25	1.087392
C7	H26	1.084492
O8	C9	1.351255
C9	N13	1.316604
C9	N10	1.306026
N10	C11	1.462611
N10	C12	1.461246
C11	H29	1.089090
C11	H30	1.087203
C11	H28	1.084789
C12	H31	1.088189
C12	H32	1.088121
C12	H33	1.085144
N13	C14	1.461879
N13	C15	1.460164
C14	H35	1.089031
C14	H34	1.088441
C14	H36	1.085879
C15	H39	1.089145
C15	H38	1.088858
C15	H37	1.086231

Solvation input


CPCM Dielectric	-0.23666260Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-685.23530140	Eh
Nuclear Repulsion	1208.96889836	Eh
Electronic Energy	-1894.20419977	Eh
One Electron Energy	-3295.55928377	Eh
Two Electron Energy	1401.35508401	Eh
Potential Energy	-1369.56014716	Eh
Kinetic Energy	684.32484576	Eh
Virial Ratio	2.00133044
DLPNO-CCSD(T) CCSD Energy	-688.14485928	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.26387183
T1 diagnostic	0.011487243

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.18350	-0.16735	0.01614
y	-3.82286	3.43674	-0.38613
z	0.36799	-0.33552	0.03247
μ [Debye]			0.98577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-685.2353014	Eh
CPCM Dielectric	-0.2366626	Eh
Nuclear Repulsion	1208.96889836	Eh
DLPNO-CCSD(T) CCSD Energy	-688.14485928	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.26387183

Report data

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