prosulfocarb_CONF42_octanol

Title:	prosulfocarb_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365986
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF42_octanol
S	-0.133350	-1.585760	-0.032089
O	-0.570984	0.355995	-1.764128
N	-2.038868	0.264019	-0.037562
C	-2.716798	1.489504	-0.452230
C	-2.509790	-0.372422	1.185657
C	-2.262908	2.714728	0.334251
C	-3.362245	-1.616753	0.961419
C	-0.970547	-0.157615	-0.734158
C	-0.779985	3.032198	0.218282
C	-4.612708	-1.374219	0.131636
C	1.406861	-1.583790	-1.003640
C	2.468553	-0.708597	-0.408532
C	3.374661	-1.238494	0.507444
C	2.565544	0.641626	-0.740560
C	4.354479	-0.441024	1.081579
C	3.543439	1.440754	-0.165405
C	4.440401	0.903900	0.748393
H	-3.788701	1.343982	-0.311777
H	-2.559686	1.641949	-1.518428
H	-3.097499	0.372248	1.724563
H	-1.663085	-0.604870	1.836046
H	-2.851128	3.563467	-0.025230
H	-2.528840	2.591912	1.388419
H	-2.763573	-2.405226	0.499318
H	-3.643423	-1.992074	1.948965
H	-0.157228	2.235012	0.628351
H	-0.478786	3.194168	-0.817643
H	-0.539847	3.939381	0.774904
H	-5.256620	-0.617401	0.584061
H	-4.372692	-1.047508	-0.881329
H	-5.198423	-2.290013	0.041578
H	1.725712	-2.626947	-1.007872
H	1.171286	-1.313641	-2.031678
H	3.315050	-2.288063	0.772215
H	1.874842	1.073517	-1.452697
H	5.054077	-0.872435	1.786342
H	3.605019	2.487598	-0.434824
H	5.204322	1.528380	1.193778

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	C11	1.821034
S1	C8	1.798165
O2	C8	1.218312
N3	C8	1.343254
N3	C4	1.460600
N3	C5	1.457082
C4	H19	1.088440
C4	H18	1.090816
C4	C6	1.525038
C5	H21	1.092679
C5	C7	1.524901
C5	H20	1.091034
C6	H22	1.093429
C6	C9	1.520953
C6	H23	1.094109
C7	H25	1.093240
C7	H24	1.092536
C7	C10	1.520204
C9	H26	1.091553
C9	H27	1.090915
C9	H28	1.091089
C10	H29	1.091826
C10	H30	1.091076
C10	H31	1.090803
C11	H32	1.090807
C11	H33	1.088732
C11	C12	1.499102
C12	C14	1.393826
C12	C13	1.393138
C13	C15	1.387672
C13	H34	1.084091
C14	C16	1.387691
C14	H35	1.082007
C15	H36	1.082702
C15	C17	1.388242
C16	H37	1.082710
C16	C17	1.388445
C17	H38	1.082552

Solvation input


CPCM Dielectric	-0.01890947Eh
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	-1074.42097805	Eh
Nuclear Repulsion	1365.72651086	Eh
Electronic Energy	-2440.14748891	Eh
One Electron Energy	-4180.18528982	Eh
Two Electron Energy	1740.03780091	Eh
Potential Energy	-2144.96858383	Eh
Kinetic Energy	1070.54760578	Eh
Virial Ratio	2.00361812
Dispersion correction	-0.017986677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.93818	15.05936	-0.87883
y	7.53021	-7.52254	0.00767
z	4.77743	-3.54114	1.23629
μ [Debye]			3.85550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42097805	Eh
Final Single Point Energy	-1074.43896473
CPCM Dielectric	-0.01890947	Eh
Nuclear Repulsion	1365.72651086	Eh
Dispersion correction	-0.017986677	Eh

Report data

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