S_17_P_1_17_O_P_1_17_O_sp_orca

Title:	S_17_P_1_17_O_P_1_17_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487374
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
S_17_P_1_17_O_P_1_17_O_sp_orca
N	-1.382139	-0.309090	-0.744843
C	-2.442425	-0.007071	0.229303
C	-2.942998	1.436280	0.117437
C	-3.583837	-0.972334	-0.086845
C	-1.929852	-0.272713	1.641531
S	0.070658	0.599034	-0.660316
N	0.928456	-0.634360	0.099390
C	2.320695	-0.394944	0.505436
C	3.277968	-0.367996	-0.688410
C	2.690295	-1.547656	1.437955
C	2.412909	0.920400	1.277081
O	0.460008	0.770833	-2.080930
H	-1.713975	-0.193122	-1.698343
H	-3.757104	1.623056	0.819162
H	-3.316370	1.647998	-0.886662
H	-2.150258	2.153317	0.337380
H	-3.250065	-2.006902	-0.010345
H	-4.412256	-0.825186	0.606920
H	-3.970805	-0.815023	-1.096158
H	-1.138320	0.420334	1.928776
H	-1.533979	-1.283437	1.731545
H	-2.743171	-0.153255	2.358374
H	0.803488	-1.515022	-0.393513
H	3.229930	-1.302735	-1.250752
H	3.038239	0.440065	-1.378522
H	4.308390	-0.237307	-0.353789
H	2.027800	-1.576143	2.303181
H	3.716535	-1.442188	1.792136
H	2.620252	-2.510274	0.926625
H	2.247247	1.791580	0.641788
H	3.409937	1.022905	1.706309
H	1.689758	0.950664	2.093112

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	1.715358
C2	C3	1.531780
C2	C5	1.525675
C2	C4	1.527908
C3	H15	1.091992
C3	H16	1.091308
C3	H14	1.090904
C4	H17	1.089765
C4	H19	1.092339
C4	H18	1.090523
C5	H22	1.090698
C5	H21	1.089211
C5	H20	1.090572
S6	O12	1.482988
S6	N7	1.683518
N7	C8	1.469872
N7	H23	1.016925
C8	C9	1.530479
C8	C11	1.527766
C8	C10	1.528051
C9	H26	1.091247
C9	H25	1.089352
C9	H24	1.091913
C10	H29	1.092244
C10	H28	1.090750
C10	H27	1.090104
C11	H30	1.090869
C11	H31	1.090325
C11	H32	1.090766

Total SCF energy

	Value	Units
Total Energy	-898.04180370	Eh
Nuclear Repulsion	943.79364233	Eh
Electronic Energy	-1841.83544603	Eh
One Electron Energy	-3103.52036014	Eh
Two Electron Energy	1261.68491411	Eh
Potential Energy	-1794.33528456	Eh
Kinetic Energy	896.29348086	Eh
Virial Ratio	2.00195061
MP2 Energy	-899.23733371	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83708	0.46774	-0.36934
y	-3.58581	3.13826	-0.44755
z	9.53224	-8.44497	1.08727
μ [Debye]			3.13258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.0418037	Eh
Dispersion correction	-0.02163929	Eh
Final Single Point Energy	-899.258973	Eh
Nuclear Repulsion	943.79364233	Eh
MP2 Energy	-899.23733371	Eh

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