prothiocarb_CONF43_water

Title:	prothiocarb_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397798
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_CONF43_water
S	-2.401007	0.718472	-0.638659
O	-1.568999	-1.764243	-0.209442
N	3.031610	0.888018	0.037072
N	-0.054030	-0.326775	-1.089480
C	1.737925	-1.235690	0.385016
C	2.160112	0.125500	0.917617
C	1.090170	-1.215235	-0.993175
C	4.278725	0.193737	-0.211846
C	3.302088	2.182191	0.629724
C	-1.259290	-0.653909	-0.606803
C	-3.908734	-0.052092	0.014594
C	-3.927424	-0.181684	1.523714
H	2.588163	-1.920821	0.344396
H	1.042861	-1.668386	1.108842
H	2.628391	-0.027025	1.905207
H	1.264467	0.725111	1.102272
H	0.779103	-2.222389	-1.269036
H	1.804680	-0.898897	-1.750699
H	4.840145	-0.032151	0.708038
H	4.920925	0.804601	-0.847729
H	4.111393	-0.745563	-0.738336
H	3.916455	2.784645	-0.040776
H	3.827628	2.116551	1.594608
H	2.370200	2.723820	0.798410
H	0.132476	0.639226	-1.311059
H	-4.712472	0.601999	-0.325457
H	-4.052103	-1.011722	-0.480137
H	-3.123653	-0.819065	1.888055
H	-3.835858	0.791145	2.005383
H	-4.872999	-0.624239	1.841090

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	1.814869
S1	C10	1.785487
O2	C10	1.219285
N3	C8	1.448890
N3	C9	1.448889
N3	C6	1.454752
N4	H25	1.008484
N4	C10	1.338897
N4	C7	1.451837
C5	C6	1.521428
C5	H13	1.092684
C5	H14	1.092824
C5	C7	1.522963
C6	H16	1.093531
C6	H15	1.103577
C7	H17	1.089597
C7	H18	1.088318
C8	H20	1.090836
C8	H21	1.089714
C8	H19	1.101092
C9	H23	1.100683
C9	H24	1.090978
C9	H22	1.090856
C11	H26	1.090626
C11	C12	1.514789
C11	H27	1.089130
C12	H30	1.091190
C12	H29	1.089397
C12	H28	1.088599

Solvation input


CPCM Dielectric	-0.02249820Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70489124	Eh
Nuclear Repulsion	845.91186426	Eh
Electronic Energy	-1744.61675551	Eh
One Electron Energy	-2908.44177189	Eh
Two Electron Energy	1163.82501639	Eh
Potential Energy	-1794.36656409	Eh
Kinetic Energy	895.66167285	Eh
Virial Ratio	2.00339773
Dispersion correction	-0.011307605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28564	-12.36108	0.92456
y	1.64428	-0.70807	0.93621
z	7.20854	-7.08655	0.12199
μ [Debye]			3.35881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70489124	Eh
Final Single Point Energy	-898.71619885
CPCM Dielectric	-0.0224982	Eh
Nuclear Repulsion	845.91186426	Eh
Dispersion correction	-0.011307605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License