prothiocarb_CONF48_octanol

Title:	prothiocarb_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397821
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_CONF48_octanol
S	-2.601212	-0.980813	0.322215
O	-0.692527	-0.147070	-1.319982
N	2.429416	1.041452	-0.291095
N	-0.099863	-1.705123	0.226053
C	2.203695	-1.119231	0.922739
C	2.050633	0.395013	0.952940
C	1.310766	-1.816777	-0.097077
C	1.860103	2.365121	-0.397258
C	3.862497	1.085265	-0.469272
C	-0.955466	-0.871935	-0.380377
C	-3.411202	0.433101	-0.472459
C	-3.043246	1.769158	0.140036
H	3.240365	-1.402728	0.719720
H	1.983302	-1.507620	1.922337
H	2.624392	0.795119	1.807149
H	1.005159	0.638999	1.161506
H	1.561085	-2.878812	-0.139763
H	1.474916	-1.413298	-1.094379
H	2.202898	3.060679	0.385870
H	0.771597	2.316265	-0.342483
H	2.119107	2.807561	-1.361058
H	4.107517	1.533236	-1.434082
H	4.291546	0.082352	-0.466368
H	4.380250	1.669383	0.309208
H	-0.414457	-2.212959	1.040236
H	-3.201263	0.402770	-1.540871
H	-4.478185	0.236224	-0.354094
H	-3.294439	1.804032	1.199990
H	-1.980484	1.986202	0.035289
H	-3.594339	2.568418	-0.359503

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	C10	1.792755
S1	C11	1.812938
O2	C10	1.215493
N3	C8	1.444814
N3	C9	1.444779
N3	C6	1.452234
N4	C7	1.451466
N4	H25	1.009832
N4	C10	1.339409
C5	C6	1.522260
C5	H14	1.094813
C5	H13	1.093742
C5	C7	1.524440
C6	H15	1.104064
C6	H16	1.093638
C7	H18	1.088279
C7	H17	1.091971
C8	H19	1.102088
C8	H21	1.091672
C8	H20	1.090978
C9	H22	1.091591
C9	H24	1.102403
C9	H23	1.090837
C11	H26	1.089265
C11	C12	1.515120
C11	H27	1.091432
C12	H29	1.089745
C12	H28	1.089870
C12	H30	1.091815

Solvation input


CPCM Dielectric	-0.02250186Eh
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	-898.70837706	Eh
Nuclear Repulsion	864.70631793	Eh
Electronic Energy	-1763.41469499	Eh
One Electron Energy	-2946.52129369	Eh
Two Electron Energy	1183.10659871	Eh
Potential Energy	-1794.35299685	Eh
Kinetic Energy	895.64461979	Eh
Virial Ratio	2.00342073
Dispersion correction	-0.012212315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29560	-11.90231	0.39329
y	10.35899	-10.75694	-0.39795
z	2.05994	-0.73933	1.32061
μ [Debye]			3.64556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70837706	Eh
Final Single Point Energy	-898.72058937
CPCM Dielectric	-0.02250186	Eh
Nuclear Repulsion	864.70631793	Eh
Dispersion correction	-0.012212315	Eh

Report data

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