Methiocarb_CONF3_water

Title:	Methiocarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382157
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Methiocarb_CONF3_water
S	3.503561	-0.222707	-0.631080
O	-2.190152	0.111249	0.936128
O	-2.917109	-0.103136	-1.198234
N	-4.362995	0.231676	0.515520
C	1.073272	1.052925	-0.437362
C	1.180269	-1.213503	0.460781
C	1.792852	-0.118076	-0.160816
C	-0.270344	1.114166	-0.084599
C	-0.168477	-1.126577	0.796800
C	-0.872690	0.029392	0.524500
C	1.713768	2.240112	-1.090674
C	1.935517	-2.469134	0.778143
C	4.285701	0.462874	0.853344
C	-3.154161	0.070326	-0.019621
C	-5.554166	0.226948	-0.302357
H	-0.839776	2.015600	-0.276217
H	-0.662666	-1.960569	1.279967
H	2.112753	1.992002	-2.074212
H	0.993543	3.047732	-1.213045
H	2.545797	2.624275	-0.498924
H	1.292029	-3.188971	1.281964
H	2.328481	-2.942295	-0.121607
H	2.787773	-2.270832	1.429492
H	4.066831	-0.145059	1.729526
H	3.965629	1.488239	1.030182
H	5.362415	0.458879	0.687885
H	-4.449114	0.379920	1.508354
H	-5.536945	1.021703	-1.047723
H	-6.409699	0.390555	0.345444
H	-5.692672	-0.726228	-0.812033

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	C7	1.777251
S1	C13	1.812534
O2	C10	1.382695
O2	C14	1.358103
O3	C14	1.214665
N4	C15	1.444934
N4	H27	1.007528
N4	C14	1.331799
C5	C7	1.401969
C5	C11	1.498821
C5	C8	1.390502
C6	C7	1.400572
C6	C12	1.499242
C6	C9	1.392688
C8	H16	1.083307
C8	C10	1.382229
C9	C10	1.380698
C9	H17	1.083151
C11	H18	1.089998
C11	H20	1.090881
C11	H19	1.089013
C12	H23	1.090834
C12	H21	1.089072
C12	H22	1.089886
C13	H26	1.089360
C13	H25	1.088619
C13	H24	1.088660
C15	H28	1.089726
C15	H29	1.085518
C15	H30	1.089724

Solvation input


CPCM Dielectric	-0.03167489Eh
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	-1031.70911595	Eh
Nuclear Repulsion	1096.36574818	Eh
Electronic Energy	-2128.07486413	Eh
One Electron Energy	-3589.19417064	Eh
Two Electron Energy	1461.11930652	Eh
Potential Energy	-2059.93870840	Eh
Kinetic Energy	1028.22959245	Eh
Virial Ratio	2.00338399
Dispersion correction	-0.011844746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86432	-2.69113	-0.82681
y	1.95313	-1.33863	0.61450
z	2.94655	-0.87615	2.07040
μ [Debye]			5.87798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70911595	Eh
Final Single Point Energy	-1031.7209607
CPCM Dielectric	-0.03167489	Eh
Nuclear Repulsion	1096.36574818	Eh
Dispersion correction	-0.011844746	Eh

Report data

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