esprocarb_CONF5_octanol

Title:	esprocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368036
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_CONF5_octanol
S	-0.496313	1.885463	0.047831
O	0.437420	0.105565	1.748483
N	1.802136	0.546409	-0.013509
C	2.769433	-0.485426	0.391962
C	2.677245	-1.723417	-0.522342
C	4.175413	0.093649	0.482993
C	3.555619	-2.851083	0.013980
C	1.241279	-2.214832	-0.676548
C	2.038410	1.262065	-1.261460
C	0.680235	0.697642	0.711641
C	2.583870	2.670510	-1.085803
C	-1.970207	1.485713	1.039648
C	-2.770933	0.363376	0.450629
C	-2.556047	-0.959194	0.833049
C	-3.739642	0.631197	-0.514789
C	-3.286219	-1.988914	0.255358
C	-4.472181	-0.396583	-1.090696
C	-4.244299	-1.712395	-0.710330
H	2.479946	-0.798817	1.394789
H	3.054597	-1.452731	-1.515850
H	4.591666	0.344107	-0.494586
H	4.187730	0.990987	1.102034
H	4.849940	-0.623488	0.948926
H	3.272934	-3.118889	1.035397
H	3.444283	-3.746034	-0.600130
H	4.615588	-2.596894	0.017440
H	0.808068	-2.494875	0.286695
H	0.586424	-1.470794	-1.132719
H	1.211094	-3.098782	-1.316046
H	2.743140	0.675045	-1.849096
H	1.119977	1.283580	-1.852019
H	3.555740	2.667354	-0.593255
H	2.708651	3.137397	-2.063767
H	1.914617	3.304014	-0.503348
H	-2.548143	2.410693	1.048642
H	-1.661807	1.286045	2.064512
H	-1.817740	-1.189254	1.589702
H	-3.923768	1.655472	-0.818761
H	-3.107302	-3.010902	0.565042
H	-5.223017	-0.169351	-1.836907
H	-4.813764	-2.516181	-1.159288

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	1.798841
S1	C12	1.820952
O2	C10	1.218423
N3	C9	1.457865
N3	C4	1.471310
N3	C10	1.344387
C4	C6	1.523284
C4	H19	1.089807
C4	C5	1.541776
C5	H20	1.096688
C5	C8	1.525538
C5	C7	1.526700
C6	H22	1.090220
C6	H21	1.091630
C6	H23	1.089204
C7	H26	1.090027
C7	H25	1.091084
C7	H24	1.093126
C8	H29	1.091438
C8	H28	1.091109
C8	H27	1.092672
C9	C11	1.520559
C9	H30	1.089290
C9	H31	1.092127
C11	H32	1.089562
C11	H33	1.090856
C11	H34	1.090175
C12	C13	1.499248
C12	H36	1.088726
C12	H35	1.090724
C13	C15	1.393613
C13	C14	1.393418
C14	C16	1.388237
C14	H37	1.081919
C15	H38	1.084177
C15	C17	1.387305
C16	H39	1.082763
C16	C18	1.388140
C17	C18	1.388513
C17	H40	1.082691
C18	H41	1.082555

Solvation input


CPCM Dielectric	-0.01921809Eh
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	-1113.73842755	Eh
Nuclear Repulsion	1510.81018117	Eh
Electronic Energy	-2624.54860872	Eh
One Electron Energy	-4522.18934846	Eh
Two Electron Energy	1897.64073975	Eh
Potential Energy	-2223.37783660	Eh
Kinetic Energy	1109.63940906	Eh
Virial Ratio	2.00369401
Dispersion correction	-0.020485821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82200	-19.98244	0.83956
y	-8.02240	8.14365	0.12125
z	-5.58149	4.32943	-1.25206
μ [Debye]			3.84410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73842755	Eh
Final Single Point Energy	-1113.75891337
CPCM Dielectric	-0.01921809	Eh
Nuclear Repulsion	1510.81018117	Eh
Dispersion correction	-0.020485821	Eh

Report data

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