S_18_P_1_18_F_1_P_1_18_F_1_opt_orca

Title:	S_18_P_1_18_F_1_P_1_18_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487379
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
S_18_P_1_18_F_1_P_1_18_F_1_opt_orca
N	1.564160	0.646333	-0.129927
C	3.045469	0.397144	-0.140864
C	3.351066	-0.883569	0.626043
C	3.639205	1.598821	0.586214
C	3.565241	0.323797	-1.573010
S	0.541740	-0.540939	-0.447903
F	0.416050	-0.549093	-2.075729
N	-0.931386	-0.161489	0.064572
C	-1.753294	0.998757	-0.487901
C	-0.873155	2.064727	-1.155206
C	-2.473707	1.724740	0.655916
C	-2.736858	0.486535	-1.539819
C	-1.522517	-1.420676	0.752947
C	-0.562603	-1.849065	1.870719
C	-1.701720	-2.547823	-0.263763
C	-2.858825	-1.136520	1.430658
H	1.283393	1.598077	-0.328859
H	3.004081	-1.782692	0.114115
H	2.925012	-0.861251	1.629368
H	4.430466	-0.986945	0.728064
H	4.722864	1.500126	0.629613
H	3.268366	1.676059	1.608052
H	3.424894	2.534603	0.065623
H	3.169178	-0.537886	-2.111183
H	4.650847	0.232614	-1.570305
H	3.314035	1.222098	-2.138168
H	-0.256822	1.706613	-1.977087
H	-1.543630	2.800080	-1.597057
H	-0.276640	2.625381	-0.431995
H	-3.378178	1.229025	0.987497
H	-2.775179	2.712104	0.307105
H	-1.816656	1.868126	1.513058
H	-3.430343	-0.251059	-1.145554
H	-2.221441	0.051832	-2.395131
H	-3.337778	1.320043	-1.903418
H	-0.356434	-1.022874	2.551535
H	0.384015	-2.257038	1.514810
H	-1.028551	-2.643600	2.452696
H	-0.757571	-2.887435	-0.694984
H	-2.362687	-2.265853	-1.081071
H	-2.139136	-3.415118	0.230360
H	-3.176698	-2.067702	1.898178
H	-3.654129	-0.851112	0.748431
H	-2.774048	-0.397897	2.223461

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H17	1.012038
N1	C2	1.502162
N1	S6	1.598770
C2	C5	1.525315
C2	C4	1.524858
C2	C3	1.523733
C3	H19	1.090267
C3	H20	1.089128
C3	H18	1.091280
C4	H21	1.089009
C4	H23	1.092077
C4	H22	1.089789
C5	H26	1.090620
C5	H25	1.089432
C5	H24	1.090410
S6	F7	1.632692
S6	N8	1.605214
N8	C9	1.525428
N8	C13	1.552046
C9	C11	1.534394
C9	C10	1.535002
C9	C12	1.528496
C10	H28	1.088813
C10	H29	1.092336
C10	H27	1.087934
C11	H32	1.089481
C11	H31	1.089698
C11	H30	1.083396
C12	H34	1.089119
C12	H35	1.089975
C12	H33	1.086467
C13	C14	1.534394
C13	C16	1.525043
C13	C15	1.528487
C14	H36	1.090233
C14	H37	1.090504
C14	H38	1.089537
C15	H41	1.089812
C15	H39	1.092110
C15	H40	1.088291
C16	H43	1.086002
C16	H44	1.086871
C16	H42	1.089366

Total SCF energy

	Value	Units
Total Energy	-1079.54359713	Eh
Nuclear Repulsion	1530.36221647	Eh
Electronic Energy	-2609.90581360	Eh
One Electron Energy	-4497.74240623	Eh
Two Electron Energy	1887.83659263	Eh
Potential Energy	-2152.89326987	Eh
Kinetic Energy	1073.34967275	Eh
Virial Ratio	2.00577065

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36224	3.49889	0.13665
y	3.64442	-3.22117	0.42325
z	8.05327	-7.63533	0.41795
μ [Debye]			1.55133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.54359713	Eh
Dispersion correction	-0.03168784	Eh
Final Single Point Energy	-1079.50407139	Eh
Nuclear Repulsion	1530.36221647	Eh

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