prothiocarb_CONF41_gas

Title:	prothiocarb_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397836
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_CONF41_gas
S	-2.165601	0.492029	1.029981
O	-1.533075	-1.740278	-0.265275
N	2.781901	0.816610	0.051742
N	0.149341	-0.703347	0.846203
C	1.783207	-1.227181	-0.954209
C	2.092801	0.258836	-1.096838
C	1.205730	-1.588524	0.412479
C	4.115112	0.283432	0.211831
C	2.805739	2.260572	0.006512
C	-1.122550	-0.836862	0.421986
C	-3.721532	0.078689	0.196629
C	-3.760848	0.495013	-1.260922
H	1.073620	-1.504110	-1.736443
H	2.673921	-1.837694	-1.126264
H	1.149094	0.799251	-1.208089
H	2.650712	0.426058	-2.034510
H	1.983314	-1.547762	1.174856
H	0.827004	-2.609963	0.399069
H	4.574197	0.695805	1.111292
H	4.778800	0.511213	-0.637585
H	4.091399	-0.799855	0.330594
H	3.367197	2.663996	-0.851058
H	3.261797	2.656161	0.915199
H	1.788907	2.651861	-0.049447
H	0.437157	0.151899	1.293814
H	-3.892854	-0.990713	0.310858
H	-4.488430	0.596375	0.774279
H	-3.573764	1.562099	-1.373675
H	-3.018598	-0.049383	-1.840738
H	-4.741779	0.277483	-1.687188

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	1.812801
S1	C10	1.795429
O2	C10	1.207070
N3	C9	1.444867
N3	C8	1.444769
N3	C6	1.450933
N4	C7	1.444857
N4	C10	1.347402
N4	H25	1.007293
C5	C7	1.527051
C5	C6	1.524611
C5	H14	1.093481
C5	H13	1.091830
C6	H16	1.103837
C6	H15	1.093164
C7	H17	1.089733
C7	H18	1.089473
C8	H20	1.101759
C8	H21	1.090036
C8	H19	1.090798
C9	H22	1.101550
C9	H24	1.090956
C9	H23	1.090959
C11	H27	1.090785
C11	C12	1.516353
C11	H26	1.089046
C12	H28	1.089214
C12	H30	1.091443
C12	H29	1.087883

Total SCF energy

	Value	Units
Total Energy	-898.69289787	Eh
Nuclear Repulsion	858.34720686	Eh
Electronic Energy	-1757.04010473	Eh
One Electron Energy	-2933.03181030	Eh
Two Electron Energy	1175.99170557	Eh
Potential Energy	-1794.38899784	Eh
Kinetic Energy	895.69609997	Eh
Virial Ratio	2.00334578
Dispersion correction	-0.011828654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11297	-11.27417	0.83880
y	4.28497	-3.68707	0.59790
z	-6.79188	6.76179	-0.03009
μ [Debye]			2.61937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.69289787	Eh
Final Single Point Energy	-898.70472652
Nuclear Repulsion	858.34720686	Eh
Dispersion correction	-0.011828654	Eh

Report data

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