prothiocarb_CONF36_octanol

Title:	prothiocarb_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397829
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_CONF36_octanol
S	-2.244355	0.763897	-0.660185
O	-1.549748	-1.754219	-0.191417
N	2.819309	0.849543	0.069388
N	0.068757	-0.393501	-1.004785
C	1.786694	-1.373947	0.499087
C	2.133007	0.010310	1.034320
C	1.158924	-1.341613	-0.889765
C	4.131771	0.342032	-0.263702
C	2.898485	2.217115	0.531543
C	-1.170005	-0.664433	-0.574065
C	-3.786148	0.078419	0.006353
C	-3.821683	-0.001375	1.518502
H	2.669419	-2.017421	0.458948
H	1.102097	-1.847983	1.207084
H	2.712333	-0.101474	1.967227
H	1.206552	0.518421	1.315903
H	0.801152	-2.333510	-1.165056
H	1.900328	-1.061133	-1.636373
H	4.806863	0.277990	0.604881
H	4.605313	0.991086	-1.002264
H	4.069998	-0.653250	-0.705565
H	1.898351	2.607804	0.727260
H	3.353060	2.847730	-0.234752
H	3.489781	2.338312	1.453114
H	0.327587	0.564439	-1.189030
H	-4.563260	0.749515	-0.362587
H	-3.961495	-0.892426	-0.455949
H	-3.052663	-0.667025	1.907733
H	-3.683869	0.980151	1.971816
H	-4.789977	-0.386380	1.844319

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	1.814188
S1	C10	1.789349
O2	C10	1.215836
N3	C8	1.446054
N3	C9	1.445721
N3	C6	1.451350
N4	H25	1.009251
N4	C10	1.339199
N4	C7	1.449348
C5	C6	1.524000
C5	H13	1.093103
C5	H14	1.092997
C5	C7	1.524484
C6	H16	1.093519
C6	H15	1.103825
C7	H17	1.089792
C7	H18	1.088932
C8	H20	1.091323
C8	H21	1.090709
C8	H19	1.101947
C9	H24	1.101641
C9	H22	1.091426
C9	H23	1.091568
C11	C12	1.514670
C11	H26	1.091050
C11	H27	1.089500
C12	H29	1.089899
C12	H30	1.091778
C12	H28	1.089028

Solvation input


CPCM Dielectric	-0.01724989Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70883043	Eh
Nuclear Repulsion	855.42963550	Eh
Electronic Energy	-1754.13846593	Eh
One Electron Energy	-2927.42675313	Eh
Two Electron Energy	1173.28828720	Eh
Potential Energy	-1794.37476658	Eh
Kinetic Energy	895.66593615	Eh
Virial Ratio	2.00339735
Dispersion correction	-0.011723932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44454	-11.42655	1.01799
y	2.11176	-1.22206	0.88970
z	7.03090	-6.86495	0.16594
μ [Debye]			3.46228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70883043	Eh
Final Single Point Energy	-898.72055436
CPCM Dielectric	-0.01724989	Eh
Nuclear Repulsion	855.4296355	Eh
Dispersion correction	-0.011723932	Eh

Report data

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