prothiocarb_CONF40_gas

Title:	prothiocarb_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397837
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF40_gas
S	-2.146517	0.457704	1.055972
O	-1.527462	-1.758814	-0.271163
N	2.636142	0.879003	0.010875
N	0.156178	-0.758796	0.872972
C	1.737062	-1.213423	-0.991392
C	1.960686	0.288740	-1.129647
C	1.213595	-1.615645	0.386858
C	4.000258	0.422940	0.146426
C	2.572946	2.322498	-0.023400
C	-1.112828	-0.871157	0.433042
C	-3.677081	0.110175	0.150984
C	-3.648400	0.582676	-1.289847
H	1.024054	-1.521645	-1.758509
H	2.654935	-1.772927	-1.191761
H	0.986557	0.775963	-1.222028
H	2.491814	0.492370	-2.075303
H	2.014223	-1.575166	1.124904
H	0.854926	-2.643968	0.365377
H	4.041099	-0.660795	0.257479
H	4.449528	0.855267	1.041524
H	4.636304	0.693496	-0.711679
H	3.016302	2.738518	0.882433
H	1.533470	2.651405	-0.062978
H	3.097490	2.764866	-0.884907
H	0.453953	0.105816	1.296206
H	-3.873199	-0.959005	0.216308
H	-4.456691	0.620886	0.717495
H	-3.451918	1.652201	-1.353063
H	-2.882764	0.056953	-1.856636
H	-4.609341	0.387287	-1.768953

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.811741
S1	C10	1.795112
O2	C10	1.206549
N3	C9	1.445284
N3	C8	1.444708
N3	C6	1.451014
N4	C7	1.445209
N4	H25	1.007646
N4	C10	1.347791
C5	C7	1.528193
C5	C6	1.524997
C5	H14	1.093473
C5	H13	1.091719
C6	H16	1.103552
C6	H15	1.093091
C7	H17	1.089658
C7	H18	1.089290
C8	H21	1.101862
C8	H19	1.090175
C8	H20	1.090849
C9	H24	1.101376
C9	H23	1.090989
C9	H22	1.090949
C11	H27	1.090666
C11	C12	1.516599
C11	H26	1.088979
C12	H28	1.089259
C12	H30	1.091388
C12	H29	1.088041

Total SCF energy

	Value	Units
Total Energy	-898.69278469	Eh
Nuclear Repulsion	863.47568731	Eh
Electronic Energy	-1762.16847200	Eh
One Electron Energy	-2943.27476743	Eh
Two Electron Energy	1181.10629543	Eh
Potential Energy	-1794.39482131	Eh
Kinetic Energy	895.70203663	Eh
Virial Ratio	2.00333900
Dispersion correction	-0.012062174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.78101	-10.94036	0.84065
y	4.93455	-4.29744	0.63711
z	-7.20547	7.12217	-0.08329
μ [Debye]			2.68942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.69278469	Eh
Final Single Point Energy	-898.70484686
Nuclear Repulsion	863.47568731	Eh
Dispersion correction	-0.012062174	Eh

Report data

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