prothiocarb_CONF37_octanol

Title:	prothiocarb_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397828
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_CONF37_octanol
S	-2.213045	0.438241	-1.093979
O	-1.584699	-1.710484	0.333570
N	2.752480	0.820200	-0.016190
N	0.091660	-0.763082	-0.860895
C	1.683857	-1.185155	1.004901
C	1.978755	0.306216	1.099279
C	1.155680	-1.611278	-0.360991
C	2.789849	2.265404	0.002608
C	4.091601	0.275200	-0.054264
C	-1.168922	-0.849281	-0.418152
C	-3.756444	0.140945	-0.189872
C	-3.734542	0.646220	1.238414
H	2.573533	-1.780991	1.224670
H	0.957575	-1.434451	1.782110
H	2.467401	0.512417	2.067462
H	1.029142	0.848406	1.121999
H	0.806853	-2.643519	-0.324860
H	1.952466	-1.579279	-1.102720
H	1.776315	2.669783	-0.031765
H	3.322723	2.640323	-0.873459
H	3.285331	2.681421	0.894541
H	4.685080	0.513503	0.843446
H	4.629052	0.670314	-0.918410
H	4.073749	-0.810317	-0.157686
H	0.381589	0.061694	-1.365113
H	-4.515524	0.665071	-0.773478
H	-3.995159	-0.921175	-0.244274
H	-3.541948	1.718457	1.277548
H	-4.702394	0.462668	1.709168
H	-2.976116	0.142000	1.835931

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	1.813250
S1	C10	1.790153
O2	C10	1.216399
N3	C8	1.445809
N3	C9	1.446278
N3	C6	1.451586
N4	C7	1.449648
N4	H25	1.009232
N4	C10	1.338850
C5	C7	1.525193
C5	C6	1.523174
C5	H13	1.093088
C5	H14	1.092560
C6	H15	1.103935
C6	H16	1.093733
C7	H18	1.089061
C7	H17	1.090187
C8	H21	1.101870
C8	H20	1.091793
C8	H19	1.091767
C9	H22	1.102220
C9	H24	1.090579
C9	H23	1.091658
C11	C12	1.515184
C11	H26	1.091561
C11	H27	1.089974
C12	H28	1.090099
C12	H29	1.091805
C12	H30	1.089254

Solvation input


CPCM Dielectric	-0.01728444Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70880800	Eh
Nuclear Repulsion	857.88906056	Eh
Electronic Energy	-1756.59786856	Eh
One Electron Energy	-2932.35565120	Eh
Two Electron Energy	1175.75778264	Eh
Potential Energy	-1794.36637121	Eh
Kinetic Energy	895.65756321	Eh
Virial Ratio	2.00340671
Dispersion correction	-0.011853834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18958	-11.16066	1.02892
y	4.83359	-3.92753	0.90606
z	7.19727	-7.26500	-0.06773
μ [Debye]			3.48905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.708808	Eh
Final Single Point Energy	-898.72066183
CPCM Dielectric	-0.01728444	Eh
Nuclear Repulsion	857.88906056	Eh
Dispersion correction	-0.011853834	Eh

Report data

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