silthiofam_CONF6_octanol

Title:	silthiofam_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237269
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21NOSiS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
silthiofam_CONF6_octanol
S	2.552567	-0.495135	0.188761
Si	1.095914	2.232062	0.277732
O	-1.611940	0.992895	-0.737462
N	-2.307947	-0.803157	0.422661
C	1.066322	0.351266	0.094405
C	0.042255	-0.555325	-0.060687
C	-0.109083	2.799216	1.603753
C	0.840475	3.125979	-1.355258
C	2.839460	2.649806	0.866695
C	0.467212	-1.923252	-0.125408
C	1.826215	-2.034699	-0.005678
C	-1.355445	-0.061349	-0.165367
C	-0.414714	-3.115217	-0.337940
C	2.651669	-3.277773	-0.039674
C	-3.696917	-0.417014	0.435531
C	-4.457133	-0.713846	-0.821208
C	-3.995103	-1.330620	-1.899839
H	0.044194	2.250563	2.535545
H	0.053844	3.857569	1.823073
H	-1.153806	2.685065	1.316587
H	-0.192052	3.098205	-1.700532
H	1.127524	4.175445	-1.252331
H	1.465377	2.698441	-2.142516
H	3.608471	2.378050	0.139963
H	2.924318	3.728773	1.019968
H	3.093830	2.172506	1.815198
H	0.156319	-3.957003	-0.728372
H	-0.882196	-3.458871	0.588498
H	-1.213324	-2.911726	-1.050864
H	3.714192	-3.064517	0.072153
H	2.371567	-3.962582	0.762367
H	2.526966	-3.810857	-0.984069
H	-2.043456	-1.621871	0.945089
H	-4.173852	-0.934965	1.269830
H	-3.785932	0.648881	0.663111
H	-5.488531	-0.374185	-0.802216
H	-4.633030	-1.498012	-2.758038
H	-2.976727	-1.692176	-1.977920

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	1.713374
S1	C5	1.712957
Si2	C5	1.889941
Si2	C9	1.887151
Si2	C7	1.879365
Si2	C8	1.879094
O3	C12	1.226586
N4	C15	1.441704
N4	C12	1.342876
N4	H33	1.006568
C5	C6	1.376472
C6	C12	1.486114
C6	C10	1.433876
C7	H19	1.093050
C7	H18	1.092131
C7	H20	1.089468
C8	H22	1.092872
C8	H23	1.092276
C8	H21	1.089081
C9	H25	1.093098
C9	H24	1.092414
C9	H26	1.091869
C10	C13	1.497913
C10	C11	1.368811
C11	C14	1.492569
C13	H28	1.093126
C13	H29	1.089700
C13	H27	1.089550
C14	H32	1.091610
C14	H31	1.091188
C14	H30	1.089467
C15	C16	1.498476
C15	H35	1.093549
C15	H34	1.091694
C16	C17	1.325642
C16	H36	1.086053
C17	H38	1.083471
C17	H37	1.082348

Solvation input


CPCM Dielectric	-0.02632633Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
Si	2.4700
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1325.83178813	Eh
Nuclear Repulsion	1513.33833941	Eh
Electronic Energy	-2839.17012754	Eh
One Electron Energy	-4826.37997702	Eh
Two Electron Energy	1987.20984948	Eh
Potential Energy	-2647.26805796	Eh
Kinetic Energy	1321.43626983	Eh
Virial Ratio	2.00332632
Dispersion correction	-0.018388782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10195	4.76748	-0.33447
y	0.44221	-2.48969	-2.04748
z	0.59643	0.60055	1.19699
μ [Debye]			6.08804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.83178813	Eh
CPCM Dielectric	-0.02632633	Eh
Nuclear Repulsion	1513.33833941	Eh
Dispersion correction	-0.018388782	Eh

Report data

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