esprocarb_CONF98_octanol

Title:	esprocarb_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367996
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_CONF98_octanol
S	-0.502730	1.577960	0.268383
O	0.396943	-0.784564	1.025395
N	1.669868	0.270538	-0.527448
C	2.713603	-0.772975	-0.540955
C	3.366623	-1.043232	0.826657
C	2.204451	-2.027857	-1.243108
C	4.555763	-1.986280	0.655603
C	3.825362	0.244051	1.501680
C	1.806652	1.332588	-1.517610
C	0.610149	0.159782	0.286874
C	2.640273	2.511116	-1.047699
C	-1.864864	0.966248	1.307852
C	-2.916176	0.232566	0.530767
C	-3.993342	0.928924	-0.013213
C	-2.839004	-1.143976	0.328510
C	-4.971182	0.268379	-0.743278
C	-3.815235	-1.805710	-0.402878
C	-4.884291	-1.102924	-0.942081
H	3.504133	-0.345539	-1.164863
H	2.646588	-1.538236	1.480414
H	1.700310	-1.766345	-2.174954
H	3.028116	-2.691891	-1.502756
H	1.503309	-2.588635	-0.625224
H	4.256732	-2.981409	0.325644
H	5.277349	-1.597471	-0.068008
H	5.080307	-2.111537	1.604318
H	4.573210	0.764124	0.897531
H	3.006620	0.939721	1.689075
H	4.285368	0.023587	2.466584
H	2.257050	0.888512	-2.407024
H	0.819175	1.668605	-1.835316
H	2.209146	2.983245	-0.164315
H	3.661064	2.211333	-0.809087
H	2.691622	3.263747	-1.835512
H	-2.281194	1.866640	1.761348
H	-1.447512	0.363878	2.113043
H	-4.070968	1.999395	0.140011
H	-2.013138	-1.703810	0.747022
H	-5.804203	0.825109	-1.153705
H	-3.740758	-2.875929	-0.549377
H	-5.646630	-1.621237	-1.509611

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	C12	1.819367
S1	C10	1.802795
O2	C10	1.217645
N3	C10	1.341041
N3	C9	1.458452
N3	C4	1.475969
C4	C6	1.525445
C4	H19	1.094029
C4	C5	1.539427
C5	C7	1.527303
C5	H20	1.091273
C5	C8	1.524203
C6	H21	1.091276
C6	H22	1.089395
C6	H23	1.089887
C7	H24	1.090218
C7	H26	1.091282
C7	H25	1.093376
C8	H29	1.091444
C8	H27	1.093046
C8	H28	1.090602
C9	C11	1.518113
C9	H30	1.091384
C9	H31	1.090392
C11	H33	1.090330
C11	H34	1.090752
C11	H32	1.090479
C12	H36	1.088745
C12	H35	1.090731
C12	C13	1.499136
C13	C15	1.393460
C13	C14	1.393239
C14	C16	1.387619
C14	H37	1.084164
C15	H38	1.081952
C15	C17	1.387749
C16	H39	1.082738
C16	C18	1.388360
C17	H40	1.082764
C17	C18	1.388355
C18	H41	1.082543

Solvation input


CPCM Dielectric	-0.01857485Eh
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	-1113.73666905	Eh
Nuclear Repulsion	1493.77575626	Eh
Electronic Energy	-2607.51242531	Eh
One Electron Energy	-4488.19762800	Eh
Two Electron Energy	1880.68520269	Eh
Potential Energy	-2223.37808046	Eh
Kinetic Energy	1109.64141141	Eh
Virial Ratio	2.00369061
Dispersion correction	-0.019940070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.22954	-23.44508	0.78446
y	-3.73875	4.31962	0.58087
z	-2.64356	1.62744	-1.01613
μ [Debye]			3.58141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73666905	Eh
Final Single Point Energy	-1113.75660912
CPCM Dielectric	-0.01857485	Eh
Nuclear Repulsion	1493.77575626	Eh
Dispersion correction	-0.019940070	Eh

Report data

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