DIDMAP_gas_sp

Title:	DIDMAP_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292164
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H22N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

38
DIDMAP_gas_sp
C	0.935738	1.675696	-3.547616
N	0.868987	1.408558	-2.108252
C	2.118702	1.666661	-1.385756
C	-0.230164	0.993193	-1.512832
N	-1.455892	1.252085	-1.917742
C	-1.794848	2.459050	-2.676207
C	-2.586758	0.349477	-1.677091
N	-0.078180	0.210037	-0.349093
C	-0.746036	0.534076	0.805111
C	-0.592248	-0.178731	1.938778
C	0.284119	-1.313720	1.983975
N	0.465566	-2.017416	3.075890
C	1.418580	-3.127740	3.102747
C	-0.271799	-1.709753	4.302026
C	0.950968	-1.627035	0.752985
C	0.759334	-0.876413	-0.349467
H	0.915797	2.742957	-3.762649
H	1.877750	1.272268	-3.915717
H	0.129894	1.176300	-4.076548
H	2.488367	2.647706	-1.681269
H	1.971575	1.677383	-0.310094
H	2.874979	0.926588	-1.644345
H	-1.040847	3.229189	-2.544149
H	-2.735782	2.843275	-2.285057
H	-1.930022	2.247495	-3.735783
H	-3.096973	0.180368	-2.624384
H	-3.295784	0.798958	-0.983056
H	-2.262547	-0.613438	-1.295024
H	-1.377302	1.410876	0.771676
H	-1.131794	0.154394	2.812179
H	1.516765	-3.489896	4.119717
H	2.404839	-2.804684	2.772811
H	1.074590	-3.956210	2.482876
H	-1.345684	-1.696233	4.121215
H	0.043675	-0.754393	4.722238
H	-0.075940	-2.480792	5.038390
H	1.604411	-2.481385	0.664771
H	1.236192	-1.122073	-1.287798

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	1.465465
C1	H17	1.088891
C1	H18	1.088871
C1	H19	1.085610
N2	C3	1.466426
N2	C4	1.317265
C3	H22	1.089280
C3	H20	1.089233
C3	H21	1.085730
C4	N8	1.410929
C4	N5	1.316581
N5	C7	1.466790
N5	C6	1.465239
C6	H24	1.089029
C6	H25	1.088912
C6	H23	1.085850
C7	H27	1.089236
C7	H26	1.089165
C7	H28	1.085492
N8	C9	1.372305
N8	C16	1.371788
C9	C10	1.347941
C9	H29	1.080922
C10	C11	1.434664
C10	H30	1.079311
C11	C15	1.434639
C11	N12	1.311636
N12	C13	1.463481
N12	C14	1.463480
C13	H33	1.090381
C13	H32	1.089004
C13	H31	1.083986
C14	H35	1.090328
C14	H34	1.089084
C14	H36	1.084017
C15	C16	1.347426
C15	H37	1.079205
C16	H38	1.080836

Total SCF energy

	Value	Units
Total Energy	-684.72794771	Eh
Nuclear Repulsion	1178.30795112	Eh
Electronic Energy	-1863.03589883	Eh
One Electron Energy	-3233.16758478	Eh
Two Electron Energy	1370.13168595	Eh
Potential Energy	-1368.73619887	Eh
Kinetic Energy	684.00825117	Eh
Virial Ratio	2.00105218
DLPNO-CCSD(T) CCSD Energy	-687.65482311	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-687.7852909
T1 diagnostic	0.012535439

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14543	0.09350	-0.05193
y	1.79535	-1.51282	0.28253
z	-2.48394	2.07518	-0.40876
μ [Debye]			1.26988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-684.72794771	Eh
Final Single Point Energy	-687.7852909
Nuclear Repulsion	1178.30795112	Eh
DLPNO-CCSD(T) CCSD Energy	-687.65482311	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-687.7852909

Report data

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