prothiocarb_CONF42_gas

Title:	prothiocarb_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397835
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_CONF42_gas
S	-2.105678	0.485333	-1.128635
O	-1.546484	-1.706344	0.264633
N	2.761752	0.735831	-0.012580
N	0.165474	-0.784740	-0.901219
C	1.709721	-1.285515	0.982718
C	2.014539	0.202478	1.110915
C	1.192031	-1.671157	-0.401401
C	2.782824	2.180470	0.002964
C	4.101315	0.200434	-0.092009
C	-1.107843	-0.850620	-0.464732
C	-3.656726	0.183834	-0.241444
C	-3.643014	0.680706	1.191066
H	2.591721	-1.892685	1.204268
H	0.967115	-1.547957	1.738635
H	2.524740	0.388176	2.071994
H	1.067655	0.746246	1.163823
H	0.803820	-2.689098	-0.384784
H	2.002809	-1.651913	-1.129043
H	1.764235	2.571267	-0.003852
H	3.286448	2.557057	-0.888501
H	3.297733	2.603051	0.880263
H	4.083439	-0.884722	-0.193735
H	4.718937	0.442387	0.787784
H	4.608187	0.598000	-0.972237
H	0.485932	0.052673	-1.360478
H	-4.416662	0.699620	-0.829844
H	-3.872811	-0.882362	-0.291709
H	-4.616301	0.513177	1.655572
H	-2.898791	0.149301	1.780486
H	-3.425927	1.746946	1.239611

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	1.812115
S1	C10	1.794774
O2	C10	1.206915
N3	C8	1.444876
N3	C9	1.444780
N3	C6	1.450873
N4	C7	1.445466
N4	H25	1.007409
N4	C10	1.347664
C5	C7	1.527255
C5	C6	1.524294
C5	H13	1.093464
C5	H14	1.091673
C6	H15	1.103840
C6	H16	1.093194
C7	H18	1.089584
C7	H17	1.089581
C8	H19	1.091005
C8	H21	1.101526
C8	H20	1.090947
C9	H23	1.101832
C9	H22	1.090060
C9	H24	1.090770
C11	H26	1.090758
C11	C12	1.516296
C11	H27	1.089033
C12	H29	1.087968
C12	H30	1.089197
C12	H28	1.091384

Total SCF energy

	Value	Units
Total Energy	-898.69282219	Eh
Nuclear Repulsion	861.49890960	Eh
Electronic Energy	-1760.19173178	Eh
One Electron Energy	-2939.33002486	Eh
Two Electron Energy	1179.13829308	Eh
Potential Energy	-1794.39415014	Eh
Kinetic Energy	895.70132796	Eh
Virial Ratio	2.00333983
Dispersion correction	-0.011977663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99568	-11.15714	0.83854
y	4.43264	-3.84543	0.58721
z	7.26659	-7.21523	0.05135
μ [Debye]			2.60532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.69282219	Eh
Final Single Point Energy	-898.70479985
Nuclear Repulsion	861.4989096	Eh
Dispersion correction	-0.011977663	Eh

Report data

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