esprocarb_CONF6_octanol

Title:	esprocarb_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368026
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF6_octanol
S	-0.497703	1.781674	0.020891
O	0.467252	0.005494	1.711990
N	1.845216	0.528759	-0.017205
C	2.849114	-0.465586	0.392358
C	2.833060	-1.690212	-0.542781
C	4.224907	0.175749	0.521357
C	3.751574	-2.785422	-0.006840
C	1.425598	-2.245981	-0.734352
C	2.075960	1.276495	-1.247154
C	0.705741	0.624520	0.689790
C	2.564220	2.701067	-1.035977
C	-1.950267	1.413937	1.053310
C	-2.828462	0.353189	0.460903
C	-2.576531	-1.000621	0.676930
C	-3.913699	0.712942	-0.334255
C	-3.389594	-1.969204	0.106273
C	-4.728891	-0.255037	-0.904758
C	-4.467546	-1.600631	-0.688127
H	2.553388	-0.807843	1.384086
H	3.216881	-1.385959	-1.524028
H	4.650939	0.455895	-0.443896
H	4.181334	1.065496	1.149791
H	4.921135	-0.514597	0.995720
H	3.699605	-3.671253	-0.641810
H	4.797333	-2.480025	0.028018
H	3.458325	-3.088628	1.001612
H	0.987577	-2.560519	0.215574
H	0.746695	-1.525870	-1.193752
H	1.449992	-3.120330	-1.387139
H	2.811975	0.726853	-1.832624
H	1.168133	1.273850	-1.854621
H	2.682614	3.192502	-2.002500
H	1.863719	3.295205	-0.449253
H	3.529240	2.724719	-0.531058
H	-2.486042	2.361211	1.123714
H	-1.608169	1.159733	2.055290
H	-1.742943	-1.301707	1.297595
H	-4.126006	1.761961	-0.506189
H	-3.181310	-3.016494	0.285268
H	-5.570878	0.043582	-1.516371
H	-5.101896	-2.357573	-1.131458

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	1.798530
S1	C12	1.819632
O2	C10	1.218591
N3	C9	1.457781
N3	C4	1.471148
N3	C10	1.344401
C4	C6	1.523403
C4	H19	1.090008
C4	C5	1.540926
C5	C8	1.525296
C5	H20	1.096692
C5	C7	1.526560
C6	H22	1.090173
C6	H21	1.091649
C6	H23	1.089188
C7	H25	1.089997
C7	H24	1.091139
C7	H26	1.093117
C8	H29	1.091427
C8	H27	1.092317
C8	H28	1.091108
C9	C11	1.520657
C9	H30	1.089311
C9	H31	1.092325
C11	H34	1.089388
C11	H32	1.090730
C11	H33	1.089930
C12	C13	1.499119
C12	H36	1.088859
C12	H35	1.090568
C13	C15	1.392637
C13	C14	1.393893
C14	H37	1.082011
C14	C16	1.387398
C15	H38	1.084009
C15	C17	1.388162
C16	C18	1.388848
C16	H39	1.082699
C17	H40	1.082675
C17	C18	1.387751
C18	H41	1.082545

Solvation input


CPCM Dielectric	-0.01921211Eh
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	-1113.73855896	Eh
Nuclear Repulsion	1502.67007505	Eh
Electronic Energy	-2616.40863401	Eh
One Electron Energy	-4505.84845610	Eh
Two Electron Energy	1889.43982210	Eh
Potential Energy	-2223.38355577	Eh
Kinetic Energy	1109.64499681	Eh
Virial Ratio	2.00368907
Dispersion correction	-0.020172252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.57297	-20.69824	0.87472
y	-7.31144	7.53040	0.21897
z	-5.37151	4.17361	-1.19790
μ [Debye]			3.81106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73855896	Eh
Final Single Point Energy	-1113.75873121
CPCM Dielectric	-0.01921211	Eh
Nuclear Repulsion	1502.67007505	Eh
Dispersion correction	-0.020172252	Eh

Report data

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