C_18_P_1_18_O_P_1_18_O_sp_orca

Title:	C_18_P_1_18_O_P_1_18_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486894
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28N2O
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

44
C_18_P_1_18_O_P_1_18_O_sp_orca
N	1.375704	0.307432	0.338180
C	2.772126	0.467092	-0.068003
C	3.529873	0.909742	1.182494
C	3.346079	-0.861234	-0.565525
C	2.903794	1.541958	-1.147815
C	0.343446	-0.062706	-0.448900
N	-0.883110	-0.109075	0.288491
C	-1.760934	1.074917	0.069849
C	-0.917546	2.270465	-0.408585
C	-2.859532	0.865021	-0.977562
C	-2.387046	1.526755	1.397301
C	-1.386374	-1.501527	0.434783
C	-0.225407	-2.350706	0.978879
C	-1.885877	-2.171482	-0.857766
C	-2.501847	-1.582466	1.478186
O	0.455165	-0.327411	-1.629105
H	1.142997	0.459650	1.304054
H	4.587578	1.044020	0.958446
H	3.151956	1.860675	1.564896
H	3.455158	0.165870	1.978898
H	3.263790	-1.630972	0.203462
H	2.824717	-1.207069	-1.455451
H	4.402412	-0.746856	-0.813980
H	2.389839	1.251868	-2.061535
H	3.955212	1.705135	-1.389527
H	2.487330	2.490449	-0.805374
H	-1.571251	3.137370	-0.503420
H	-0.135770	2.535867	0.303105
H	-0.460691	2.107569	-1.384145
H	-2.438273	0.541000	-1.928986
H	-3.390865	1.803307	-1.147612
H	-3.605376	0.135153	-0.665017
H	-3.129867	0.838279	1.789147
H	-2.886904	2.488010	1.264456
H	-1.614989	1.655544	2.156913
H	-0.580451	-3.360108	1.188852
H	0.596471	-2.449447	0.269243
H	0.168409	-1.937402	1.908600
H	-2.119405	-3.219070	-0.655959
H	-1.138652	-2.139997	-1.646176
H	-2.794285	-1.711384	-1.238362
H	-2.201137	-1.135790	2.425632
H	-3.425416	-1.109469	1.148019
H	-2.738247	-2.630929	1.664317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H17	1.005105
N1	C2	1.463035
N1	C6	1.349835
C2	C5	1.529270
C2	C3	1.527698
C2	C4	1.530163
C3	H18	1.089481
C3	H19	1.092395
C3	H20	1.092331
C4	H21	1.091150
C4	H22	1.087837
C4	H23	1.091170
C5	H25	1.091115
C5	H26	1.091029
C5	H24	1.087744
C6	O16	1.214674
C6	N7	1.431899
N7	C12	1.487817
N7	C8	1.490039
C8	C11	1.535677
C8	C9	1.539330
C8	C10	1.532333
C9	H29	1.089481
C9	H27	1.089884
C9	H28	1.090007
C10	H32	1.089346
C10	H30	1.089796
C10	H31	1.091610
C11	H35	1.090719
C11	H34	1.091566
C11	H33	1.085968
C12	C15	1.529549
C12	C14	1.539164
C12	C13	1.537852
C13	H37	1.090329
C13	H38	1.091005
C13	H36	1.090430
C14	H40	1.086705
C14	H41	1.087083
C14	H39	1.092109
C15	H42	1.089771
C15	H43	1.088906
C15	H44	1.090782

Total SCF energy

	Value	Units
Total Energy	-694.89846257	Eh
Nuclear Repulsion	1322.60474643	Eh
Electronic Energy	-2017.50320900	Eh
One Electron Energy	-3570.44768141	Eh
Two Electron Energy	1552.94447241	Eh
Potential Energy	-1387.95232947	Eh
Kinetic Energy	693.05386691	Eh
Virial Ratio	2.00266155
MP2 Energy	-696.44105358	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68458	1.82906	0.14448
y	0.87930	-0.55632	0.32298
z	4.13766	-3.10227	1.03539
μ [Debye]			2.78118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-694.89846257	Eh
Dispersion correction	-0.03043926	Eh
Final Single Point Energy	-696.47149284	Eh
Nuclear Repulsion	1322.60474643	Eh
MP2 Energy	-696.44105358	Eh

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