thiobencarb_CONF23_gas

Title:	thiobencarb_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
thiobencarb_CONF23_gas
Cl	4.545441	-0.315329	1.896312
S	-1.313852	-0.386461	-1.808183
O	-1.595466	1.482915	0.030791
N	-3.034232	-0.255094	0.216368
C	-3.704934	0.347352	1.358863
C	-3.521639	-1.543673	-0.236745
C	-2.013340	0.417420	-0.357089
C	-3.078553	-0.054290	2.684558
C	-4.629001	-1.431985	-1.274170
C	0.129148	0.687597	-2.053513
C	1.226794	0.442835	-1.062616
C	1.577875	1.409847	-0.130086
C	1.919714	-0.764279	-1.062112
C	2.601093	1.186299	0.779370
C	2.940298	-1.004500	-0.159853
C	3.274577	-0.022329	0.760278
H	-3.692370	1.430244	1.249055
H	-4.752749	0.040483	1.324860
H	-2.692150	-2.138147	-0.622892
H	-3.881997	-2.083875	0.641376
H	-2.053301	0.304928	2.750986
H	-3.641078	0.371145	3.515423
H	-3.068705	-1.137147	2.812016
H	-5.477065	-0.864942	-0.888787
H	-4.272593	-0.935341	-2.175930
H	-4.991402	-2.420926	-1.555289
H	-0.198722	1.725491	-2.045861
H	0.460525	0.455536	-3.067436
H	1.039854	2.347477	-0.102039
H	1.652085	-1.536947	-1.772870
H	2.865604	1.945982	1.501662
H	3.471857	-1.945811	-0.169268

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.729600
S2	C10	1.815499
S2	C7	1.800328
O3	C7	1.208449
N4	C5	1.455362
N4	C7	1.350314
N4	C6	1.450280
C5	C8	1.520242
C5	H17	1.088518
C5	H18	1.092356
C6	H19	1.091128
C6	H20	1.092141
C6	C9	1.521504
C8	H21	1.088390
C8	H22	1.089847
C8	H23	1.090377
C9	H25	1.089428
C9	H24	1.090537
C9	H26	1.090122
C10	C11	1.498870
C10	H28	1.091651
C10	H27	1.088477
C11	C12	1.388518
C11	C13	1.391856
C12	C14	1.387105
C12	H29	1.081389
C13	H30	1.083429
C13	C15	1.383246
C14	H31	1.081106
C14	C16	1.383737
C15	H32	1.081069
C15	C16	1.386738

Total SCF energy

	Value	Units
Total Energy	-1455.38215038	Eh
Nuclear Repulsion	1312.16662865	Eh
Electronic Energy	-2767.54877903	Eh
One Electron Energy	-4602.97161108	Eh
Two Electron Energy	1835.42283205	Eh
Potential Energy	-2906.75848363	Eh
Kinetic Energy	1451.37633325	Eh
Virial Ratio	2.00276001
Dispersion correction	-0.013954991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.58298	31.33803	-1.24495
y	-3.08409	2.47550	-0.60860
z	-1.45505	1.17006	-0.28499
μ [Debye]			3.59600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38215038	Eh
Final Single Point Energy	-1455.39610537
Nuclear Repulsion	1312.16662865	Eh
Dispersion correction	-0.013954991	Eh

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