prothiocarb_CONF5_octanol

Title:	prothiocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397819
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_CONF5_octanol
S	-1.816188	0.769202	0.786770
O	-1.784620	-1.780132	0.037275
N	2.417247	0.830919	-0.016423
N	0.210843	-0.837703	0.595716
C	2.092118	-1.517895	-0.840011
C	3.058507	-0.423876	-0.398017
C	1.091832	-1.931203	0.232821
C	3.342173	1.689049	0.694472
C	1.851491	1.526060	-1.156444
C	-1.109804	-0.834842	0.400264
C	-3.542622	0.526849	0.288813
C	-3.769174	0.634646	-1.205161
H	1.559162	-1.236900	-1.751869
H	2.690892	-2.394916	-1.098857
H	3.807061	-0.260436	-1.190826
H	3.609887	-0.790328	0.472711
H	1.628119	-2.267923	1.124928
H	0.492930	-2.772253	-0.112281
H	3.705939	1.189267	1.593504
H	2.837349	2.604696	1.006110
H	4.217148	1.978269	0.092893
H	2.608381	1.804901	-1.905006
H	1.356999	2.439822	-0.824241
H	1.097763	0.917383	-1.656192
H	0.705367	0.039440	0.751554
H	-3.889470	-0.427221	0.684670
H	-4.091183	1.306702	0.819270
H	-3.223801	-0.132946	-1.752697
H	-4.830592	0.511070	-1.428993
H	-3.459923	1.608376	-1.584767

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	1.813083
S1	C10	1.794804
O2	C10	1.216845
N3	C8	1.448187
N3	C9	1.450155
N3	C6	1.459911
N4	H25	1.018930
N4	C7	1.450371
N4	C10	1.335035
C5	C6	1.525170
C5	H14	1.093022
C5	H13	1.092925
C5	C7	1.523930
C6	H16	1.093835
C6	H15	1.102539
C7	H18	1.088643
C7	H17	1.094001
C8	H19	1.091039
C8	H20	1.091043
C8	H21	1.100512
C9	H23	1.090799
C9	H22	1.100445
C9	H24	1.090111
C11	C12	1.514894
C11	H27	1.091089
C11	H26	1.089613
C12	H30	1.089902
C12	H29	1.091778
C12	H28	1.089231

Solvation input


CPCM Dielectric	-0.01739097Eh
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	-898.70949441	Eh
Nuclear Repulsion	865.70418163	Eh
Electronic Energy	-1764.41367604	Eh
One Electron Energy	-2948.07639917	Eh
Two Electron Energy	1183.66272313	Eh
Potential Energy	-1794.37429654	Eh
Kinetic Energy	895.66480214	Eh
Virial Ratio	2.00339937
Dispersion correction	-0.012026199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44661	-8.85292	1.59369
y	4.14593	-3.25316	0.89277
z	-6.65390	6.33678	-0.31713
μ [Debye]			4.71258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70949441	Eh
Final Single Point Energy	-898.72152061
CPCM Dielectric	-0.01739097	Eh
Nuclear Repulsion	865.70418163	Eh
Dispersion correction	-0.012026199	Eh

Report data

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