octhilinone_CONF554_water

Title:	octhilinone_CONF554_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379995
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF554_water
S	-2.262127	0.207949	1.180696
O	-1.124613	0.689775	-2.372341
N	-1.831472	-0.224511	-0.398511
C	1.927253	-2.185663	0.556365
C	0.401255	-2.157871	0.584317
C	2.583633	-0.912173	0.020890
C	-0.232090	-2.077757	-0.801277
C	2.205851	0.351644	0.785996
C	-1.683095	-1.618299	-0.796837
C	2.909486	1.613674	0.294601
C	4.423767	1.589272	0.448923
C	-1.479065	0.828141	-1.203036
C	-1.610223	2.061441	-0.447322
C	-2.013157	1.862132	0.818271
H	2.264433	-3.038045	-0.041725
H	2.292288	-2.367268	1.571677
H	0.077647	-1.317623	1.203434
H	0.031459	-3.052201	1.093045
H	2.342863	-0.774983	-1.038278
H	3.666636	-1.055235	0.057965
H	-0.195813	-3.060970	-1.277458
H	0.335740	-1.410276	-1.452417
H	2.418540	0.209078	1.851528
H	1.126511	0.517989	0.713744
H	-2.288208	-2.231090	-0.127103
H	-2.121499	-1.725178	-1.789099
H	2.651321	1.785596	-0.754936
H	2.511277	2.470128	0.845282
H	4.889388	0.818873	-0.166817
H	4.864178	2.543211	0.155388
H	4.713148	1.400753	1.485066
H	-1.398708	3.027800	-0.878932
H	-2.191162	2.604723	1.582104

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	N3	1.693039
S1	C14	1.711625
O2	C12	1.229657
N3	C12	1.370959
N3	C9	1.457163
C4	C5	1.526507
C4	H16	1.094116
C4	C6	1.529492
C4	H15	1.094512
C5	H18	1.093334
C5	H17	1.092724
C5	C7	1.525587
C6	H20	1.093040
C6	H19	1.094819
C6	C8	1.524907
C7	C9	1.522017
C7	H21	1.093056
C7	H22	1.091762
C8	H24	1.094471
C8	H23	1.095865
C8	C10	1.526201
C9	H25	1.090971
C9	H26	1.090048
C10	C11	1.522320
C10	H28	1.093313
C10	H27	1.094410
C11	H31	1.092187
C11	H30	1.090928
C11	H29	1.090621
C12	C13	1.452355
C13	C14	1.343058
C13	H32	1.079294
C14	H33	1.080078

Solvation input


CPCM Dielectric	-0.02558076Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-958.85293558	Eh
Nuclear Repulsion	1057.08368240	Eh
Electronic Energy	-2015.93661797	Eh
One Electron Energy	-3408.83598802	Eh
Two Electron Energy	1392.89937005	Eh
Potential Energy	-1914.36929469	Eh
Kinetic Energy	955.51635912	Eh
Virial Ratio	2.00349191
Dispersion correction	-0.015328138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47937	-24.99386	-0.51449
y	-4.54049	4.27757	-0.26292
z	2.73124	-0.54436	2.18688
μ [Debye]			5.74934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85293558	Eh
Final Single Point Energy	-958.86826371
CPCM Dielectric	-0.02558076	Eh
Nuclear Repulsion	1057.0836824	Eh
Dispersion correction	-0.015328138	Eh

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