S_17_P_1_17_O_P_1_17_O_hess_orca

Title:	S_17_P_1_17_O_P_1_17_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487372
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OS
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_17_P_1_17_O_P_1_17_O_hess_orca
N	-1.350421	-0.165647	-0.995659
C	-2.410707	0.136372	-0.021513
C	-2.911279	1.579724	-0.133379
C	-3.552119	-0.828890	-0.337661
C	-1.898134	-0.129270	1.390715
S	0.102377	0.742477	-0.911132
N	0.960174	-0.490917	-0.151426
C	2.352413	-0.251500	0.254620
C	3.309686	-0.224552	-0.939226
C	2.722013	-1.404212	1.187139
C	2.444628	1.063843	1.026265
O	0.491727	0.914276	-2.331746
H	-1.682257	-0.049679	-1.949159
H	-3.725386	1.766500	0.568346
H	-3.284651	1.791442	-1.137478
H	-2.118540	2.296761	0.086564
H	-3.218347	-1.863459	-0.261161
H	-4.380537	-0.681742	0.356104
H	-3.939087	-0.671579	-1.346974
H	-1.106602	0.563778	1.677960
H	-1.502260	-1.139993	1.480729
H	-2.711453	-0.009812	2.107558
H	0.835206	-1.371578	-0.644329
H	3.261648	-1.159291	-1.501568
H	3.069958	0.583508	-1.629338
H	4.340108	-0.093863	-0.604605
H	2.059518	-1.432699	2.052365
H	3.748253	-1.298745	1.541320
H	2.651971	-2.366831	0.675809
H	2.278966	1.935024	0.390972
H	3.441655	1.166349	1.455493
H	1.721476	1.094107	1.842296

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	H13	1.016231
N1	C2	1.471184
N1	S6	1.715359
C2	C3	1.531780
C2	C5	1.525675
C2	C4	1.527908
C3	H15	1.091992
C3	H16	1.091308
C3	H14	1.090905
C4	H17	1.089766
C4	H19	1.092339
C4	H18	1.090522
C5	H22	1.090698
C5	H21	1.089211
C5	H20	1.090572
S6	O12	1.482988
S6	N7	1.683517
N7	C8	1.469872
N7	H23	1.016924
C8	C9	1.530479
C8	C11	1.527765
C8	C10	1.528051
C9	H26	1.091247
C9	H25	1.089351
C9	H24	1.091913
C10	H29	1.092245
C10	H28	1.090750
C10	H27	1.090104
C11	H30	1.090870
C11	H31	1.090324
C11	H32	1.090766

Total SCF energy

	Value	Units
Total Energy	-898.28521056	Eh
Nuclear Repulsion	943.79364259	Eh
Electronic Energy	-1842.07885315	Eh
One Electron Energy	-3103.53337191	Eh
Two Electron Energy	1261.45451876	Eh
Potential Energy	-1791.95497693	Eh
Kinetic Energy	893.66976637	Eh
Virial Ratio	2.00516460

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83708	0.47612	-0.36095
y	-3.58581	3.15695	-0.42886
z	9.53224	-8.59716	0.93509
μ [Debye]			2.77114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.28521056	Eh
Dispersion correction	-0.02032088	Eh
Final Single Point Energy	-898.25347424	Eh
Nuclear Repulsion	943.79364259	Eh
Zero point vibrational energy	0.2917317	Eh


Total enthalpy	-897.945613	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02120387	Eh
Rotational entropy	0.01491693	Eh
Translational entropy	0.01979748	Eh
Final entropy	0.05591828	Eh
Final Gibbs free energy	-898.00153128	Eh

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