prosulfocarb_CONF132_octanol

Title:	prosulfocarb_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366032
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_CONF132_octanol
S	-0.148012	-1.468916	1.237953
O	-0.364276	1.121608	1.676526
N	-2.134824	0.202427	0.621679
C	-2.804911	1.498832	0.565349
C	-2.825661	-0.930308	0.024221
C	-2.270163	2.442790	-0.507087
C	-2.856740	-0.905325	-1.498789
C	-0.918452	0.153691	1.186857
C	-3.007197	3.773028	-0.481991
C	-1.485532	-0.950288	-2.152520
C	1.550516	-1.018499	1.709275
C	2.409584	-0.701070	0.521988
C	3.129366	-1.715875	-0.104456
C	2.495699	0.593204	0.013134
C	3.917538	-1.447403	-1.214286
C	3.281433	0.862629	-1.098938
C	3.993713	-0.155943	-1.717552
H	-2.744847	1.978004	1.544685
H	-3.862273	1.300388	0.383393
H	-3.847124	-0.932615	0.411125
H	-2.379473	-1.863197	0.368217
H	-1.202695	2.612064	-0.355701
H	-2.377942	1.981690	-1.491239
H	-3.446714	-1.767958	-1.819180
H	-3.406569	-0.024349	-1.840410
H	-2.898852	4.270763	0.483597
H	-2.621363	4.450212	-1.244432
H	-4.075068	3.643497	-0.668721
H	-0.945920	-1.860657	-1.888939
H	-1.578099	-0.925362	-3.239003
H	-0.862716	-0.103028	-1.861402
H	1.513618	-0.201693	2.427066
H	1.929663	-1.896593	2.232791
H	3.075333	-2.726835	0.282834
H	1.949121	1.397922	0.487496
H	4.475401	-2.247931	-1.683482
H	3.340021	1.874035	-1.480768
H	4.609143	0.056523	-2.582321

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	1.819345
S1	C8	1.796954
O2	C8	1.218093
N3	C5	1.455095
N3	C4	1.460430
N3	C8	1.342148
C4	H19	1.091101
C4	H18	1.091931
C4	C6	1.525494
C5	C7	1.523532
C5	H21	1.089816
C5	H20	1.092285
C6	C9	1.520981
C6	H23	1.092147
C6	H22	1.091357
C7	H25	1.093223
C7	H24	1.093094
C7	C10	1.519736
C9	H26	1.091714
C9	H27	1.090304
C9	H28	1.091785
C10	H29	1.090609
C10	H30	1.090704
C10	H31	1.091100
C11	C12	1.499470
C11	H33	1.090353
C11	H32	1.088006
C12	C13	1.392964
C12	C14	1.393375
C13	C15	1.387449
C13	H34	1.083953
C14	H35	1.082284
C14	C16	1.388046
C15	C17	1.388146
C15	H36	1.082682
C16	C17	1.388350
C16	H37	1.082667
C17	H38	1.082461

Solvation input


CPCM Dielectric	-0.01906879Eh
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	-1074.42175277	Eh
Nuclear Repulsion	1366.97174153	Eh
Electronic Energy	-2441.39349431	Eh
One Electron Energy	-4182.63856991	Eh
Two Electron Energy	1741.24507560	Eh
Potential Energy	-2144.98052944	Eh
Kinetic Energy	1070.55877666	Eh
Virial Ratio	2.00360837
Dispersion correction	-0.017946848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.37416	13.31799	-1.05617
y	8.45639	-9.03600	-0.57961
z	-11.33676	10.42917	-0.90760
μ [Debye]			3.83397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42175277	Eh
Final Single Point Energy	-1074.43969962
CPCM Dielectric	-0.01906879	Eh
Nuclear Repulsion	1366.97174153	Eh
Dispersion correction	-0.017946848	Eh

Report data

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