esprocarb_CONF29_octanol

Title:	esprocarb_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368046
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_CONF29_octanol
S	-0.517943	0.616206	-1.417670
O	0.235003	-1.508680	-0.053792
N	1.712664	0.216350	-0.032798
C	2.732513	-0.572422	0.671735
C	3.920041	-0.912078	-0.250102
C	3.154962	0.119102	1.961693
C	4.829538	-1.941711	0.415908
C	3.458158	-1.429057	-1.608428
C	2.040019	1.584356	-0.415009
C	0.557713	-0.379006	-0.376272
C	1.434068	2.647232	0.488012
C	-2.010832	-0.425746	-1.471869
C	-2.974374	-0.118336	-0.365737
C	-3.966247	0.841913	-0.552877
C	-2.893257	-0.765631	0.865453
C	-4.853577	1.154934	0.466835
C	-3.777541	-0.450990	1.887392
C	-4.759281	0.511463	1.693335
H	2.253830	-1.513020	0.943234
H	4.508885	-0.001214	-0.412014
H	2.285271	0.386280	2.562186
H	3.768415	-0.547455	2.566341
H	3.738826	1.023204	1.779059
H	5.273490	-1.575813	1.341800
H	4.281386	-2.858198	0.648402
H	5.652786	-2.212163	-0.247145
H	4.316860	-1.714267	-2.218675
H	2.823395	-2.311979	-1.504102
H	2.899664	-0.681629	-2.173843
H	3.125582	1.676097	-0.406034
H	1.753825	1.761154	-1.454684
H	0.346920	2.582278	0.521109
H	1.809330	2.570829	1.507748
H	1.694437	3.637428	0.111490
H	-1.705586	-1.470406	-1.478594
H	-2.457763	-0.211632	-2.443164
H	-4.047145	1.348564	-1.507870
H	-2.137016	-1.521880	1.028810
H	-5.620401	1.901184	0.301782
H	-3.700532	-0.963307	2.838099
H	-5.450114	0.754118	2.490606

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	1.821351
S1	C10	1.797774
O2	C10	1.218318
N3	C4	1.469224
N3	C9	1.457631
N3	C10	1.344000
C4	C6	1.523371
C4	H19	1.089759
C4	C5	1.541224
C5	C8	1.525009
C5	C7	1.526728
C5	H20	1.096643
C6	H23	1.091628
C6	H21	1.090109
C6	H22	1.089138
C7	H26	1.091110
C7	H24	1.090069
C7	H25	1.092919
C8	H27	1.091382
C8	H29	1.090990
C8	H28	1.092410
C9	H30	1.089470
C9	H31	1.092744
C9	C11	1.520634
C11	H32	1.089589
C11	H34	1.090894
C11	H33	1.089275
C12	H35	1.088363
C12	C13	1.498814
C12	H36	1.090416
C13	C15	1.393341
C13	C14	1.393166
C14	H37	1.084090
C14	C16	1.387497
C15	H38	1.081896
C15	C17	1.387558
C16	C18	1.388254
C16	H39	1.082659
C17	C18	1.388448
C17	H40	1.082702
C18	H41	1.082485

Solvation input


CPCM Dielectric	-0.01910846Eh
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	-1113.73848185	Eh
Nuclear Repulsion	1491.47865696	Eh
Electronic Energy	-2605.21713881	Eh
One Electron Energy	-4483.47299313	Eh
Two Electron Energy	1878.25585432	Eh
Potential Energy	-2223.38857636	Eh
Kinetic Energy	1109.65009451	Eh
Virial Ratio	2.00368439
Dispersion correction	-0.019646595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91735	-22.92109	0.99626
y	0.25340	0.85098	1.10438
z	4.61777	-4.60655	0.01122
μ [Debye]			3.78064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73848185	Eh
Final Single Point Energy	-1113.75812845
CPCM Dielectric	-0.01910846	Eh
Nuclear Repulsion	1491.47865696	Eh
Dispersion correction	-0.019646595	Eh

Report data

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