prothiocarb_CONF77_octanol

Title:	prothiocarb_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397814
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_CONF77_octanol
S	-2.963548	0.235268	-1.147693
O	-1.495691	-1.238683	0.502282
N	3.868281	0.019235	0.136189
N	-0.364921	0.087647	-0.944657
C	1.483984	0.584420	0.632263
C	2.839086	0.128728	1.155836
C	0.971692	-0.279046	-0.513231
C	4.195469	1.297151	-0.454863
C	5.053798	-0.606715	0.676345
C	-1.475604	-0.415003	-0.391978
C	-4.242966	-0.505890	-0.097249
C	-4.428020	0.195512	1.232657
H	0.777813	0.536588	1.465476
H	1.512667	1.631589	0.319100
H	2.717112	-0.859742	1.608678
H	3.148286	0.804728	1.972530
H	0.975398	-1.331442	-0.225374
H	1.623624	-0.191727	-1.381294
H	4.580870	2.029230	0.273667
H	3.326490	1.742288	-0.940520
H	4.958338	1.166890	-1.224570
H	5.800200	-0.744224	-0.108410
H	4.813480	-1.592985	1.077390
H	5.527516	-0.026033	1.484768
H	-0.443257	0.802040	-1.652045
H	-5.153152	-0.441564	-0.695845
H	-4.022943	-1.565680	0.027455
H	-5.235067	-0.282379	1.791820
H	-3.528759	0.149460	1.845539
H	-4.694172	1.243533	1.095549

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	1.813741
S1	C10	1.791071
O2	C10	1.215958
N3	C6	1.452897
N3	C9	1.445349
N3	C8	1.445498
N4	C7	1.451594
N4	H25	1.008410
N4	C10	1.338554
C5	C6	1.522526
C5	H14	1.093369
C5	C7	1.523211
C5	H13	1.093256
C6	H16	1.104341
C6	H15	1.094082
C7	H17	1.091060
C7	H18	1.089116
C8	H19	1.102375
C8	H21	1.091506
C8	H20	1.090474
C9	H23	1.091475
C9	H24	1.102338
C9	H22	1.091726
C11	H27	1.089549
C11	H26	1.091281
C11	C12	1.514879
C12	H30	1.089947
C12	H29	1.089227
C12	H28	1.091956

Solvation input


CPCM Dielectric	-0.01994973Eh
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	-898.70936550	Eh
Nuclear Repulsion	821.01257558	Eh
Electronic Energy	-1719.72194108	Eh
One Electron Energy	-2858.67593564	Eh
Two Electron Energy	1138.95399456	Eh
Potential Energy	-1794.35798537	Eh
Kinetic Energy	895.64861987	Eh
Virial Ratio	2.00341735
Dispersion correction	-0.010480366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75666	-15.16361	0.59305
y	3.11246	-2.03445	1.07802
z	6.92103	-7.31800	-0.39696
μ [Debye]			3.28611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.7093655	Eh
Final Single Point Energy	-898.71984586
CPCM Dielectric	-0.01994973	Eh
Nuclear Repulsion	821.01257558	Eh
Dispersion correction	-0.010480366	Eh

Report data

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