prosulfocarb_CONF19_octanol

Title:	prosulfocarb_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366015
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_CONF19_octanol
S	-0.128505	-1.282378	0.396006
O	-0.477411	1.013456	1.663066
N	-2.110305	0.463576	0.190232
C	-2.908440	1.643955	0.506417
C	-2.668923	-0.456190	-0.789145
C	-2.754647	2.771343	-0.506928
C	-3.527730	-1.556990	-0.180274
C	-0.950919	0.256294	0.834510
C	-1.341684	3.319079	-0.629493
C	-4.080960	-2.480038	-1.254485
C	1.425847	-1.134769	1.328865
C	2.562597	-0.648660	0.480993
C	2.697637	0.702406	0.164602
C	3.500018	-1.550263	-0.014221
C	3.749790	1.138731	-0.626079
C	4.554596	-1.114962	-0.806253
C	4.682710	0.231475	-1.113953
H	-2.646587	1.995152	1.503239
H	-3.954112	1.331173	0.550937
H	-1.868561	-0.884833	-1.397026
H	-3.270281	0.135151	-1.482549
H	-3.106155	2.436632	-1.487241
H	-3.435375	3.570651	-0.201942
H	-2.937619	-2.133763	0.535857
H	-4.348999	-1.106071	0.383479
H	-1.312581	4.146947	-1.339352
H	-0.969367	3.693048	0.325461
H	-0.640869	2.563996	-0.989804
H	-4.701691	-1.936537	-1.969543
H	-3.278624	-2.963508	-1.815243
H	-4.696968	-3.267364	-0.819304
H	1.245419	-0.487292	2.186191
H	1.629730	-2.134535	1.712939
H	1.978837	1.419233	0.542518
H	3.407773	-2.603645	0.224039
H	3.844117	2.191543	-0.860415
H	5.276283	-1.829766	-1.181044
H	5.504352	0.573687	-1.730183

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	1.818798
S1	C8	1.798934
O2	C8	1.218199
N3	C4	1.459550
N3	C5	1.455061
N3	C8	1.342474
C4	H18	1.088834
C4	H19	1.092357
C4	C6	1.523655
C5	H21	1.091845
C5	C7	1.523166
C5	H20	1.092627
C6	H23	1.093298
C6	C9	1.520362
C6	H22	1.093893
C7	H24	1.092585
C7	H25	1.093448
C7	C10	1.520530
C9	H27	1.091059
C9	H26	1.090923
C9	H28	1.091383
C10	H31	1.090289
C10	H30	1.091758
C10	H29	1.091791
C11	H33	1.090235
C11	H32	1.089398
C11	C12	1.499130
C12	C14	1.391719
C12	C13	1.394173
C13	H34	1.083206
C13	C15	1.386572
C14	C16	1.388862
C14	H35	1.083924
C15	C17	1.389775
C15	H36	1.082693
C16	C17	1.387078
C16	H37	1.082703
C17	H38	1.082564

Solvation input


CPCM Dielectric	-0.01941905Eh
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	-1074.42317520	Eh
Nuclear Repulsion	1340.79114067	Eh
Electronic Energy	-2415.21431587	Eh
One Electron Energy	-4130.19321115	Eh
Two Electron Energy	1714.97889528	Eh
Potential Energy	-2144.96865840	Eh
Kinetic Energy	1070.54548320	Eh
Virial Ratio	2.00362216
Dispersion correction	-0.016612525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.13379	16.03754	-1.09624
y	4.48816	-4.87316	-0.38501
z	-7.10196	6.15830	-0.94366
μ [Debye]			3.80462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4231752	Eh
Final Single Point Energy	-1074.43978772
CPCM Dielectric	-0.01941905	Eh
Nuclear Repulsion	1340.79114067	Eh
Dispersion correction	-0.016612525	Eh

Report data

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