prosulfocarb_CONF206_water

Title:	prosulfocarb_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365924
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_CONF206_water
S	-0.152209	-1.396693	1.148606
O	-0.204383	1.211734	1.555291
N	-2.091474	0.344693	0.652396
C	-2.717689	1.663351	0.602755
C	-2.760635	-0.765998	-0.012145
C	-2.285384	2.539106	-0.567341
C	-2.390163	-0.943906	-1.479129
C	-0.835807	0.260847	1.121521
C	-2.986248	3.887672	-0.525564
C	-3.047594	-2.181434	-2.066100
C	1.558093	-1.056963	1.666981
C	2.451430	-0.668668	0.527462
C	2.892963	-1.638134	-0.372697
C	2.860114	0.649375	0.346149
C	3.721259	-1.298210	-1.430936
C	3.689541	0.992111	-0.714819
C	4.120322	0.021583	-1.607561
H	-2.524407	2.181537	1.543591
H	-3.795475	1.500025	0.561207
H	-3.833850	-0.595477	0.080245
H	-2.572160	-1.690865	0.539124
H	-1.203345	2.683688	-0.544391
H	-2.515432	2.037345	-1.509238
H	-2.697122	-0.060587	-2.042650
H	-1.304506	-1.018498	-1.576832
H	-2.763200	4.425853	0.397575
H	-2.674366	4.518645	-1.357782
H	-4.070237	3.774942	-0.587333
H	-2.714506	-3.087358	-1.556732
H	-4.134710	-2.134837	-1.981273
H	-2.805178	-2.289270	-3.123244
H	1.552486	-0.311734	2.460447
H	1.887469	-1.997844	2.110206
H	2.589040	-2.670121	-0.239587
H	2.538982	1.414061	1.041674
H	4.059764	-2.064670	-2.116245
H	4.000670	2.021184	-0.840864
H	4.768225	0.288547	-2.432306

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	1.819138
S1	C8	1.793176
O2	C8	1.221081
N3	C4	1.460640
N3	C5	1.457061
N3	C8	1.343059
C4	H18	1.091351
C4	H19	1.090882
C4	C6	1.524126
C5	H21	1.093069
C5	H20	1.090598
C5	C7	1.523464
C6	C9	1.520390
C6	H23	1.091722
C6	H22	1.091897
C7	H25	1.092594
C7	H24	1.091802
C7	C10	1.519285
C9	H26	1.091593
C9	H27	1.089947
C9	H28	1.091584
C10	H29	1.091376
C10	H31	1.089930
C10	H30	1.091416
C11	C12	1.499109
C11	H33	1.090960
C11	H32	1.088571
C12	C13	1.394669
C12	C14	1.391810
C13	C15	1.386179
C13	H34	1.084013
C14	H35	1.082416
C14	C16	1.389630
C15	C17	1.390072
C15	H36	1.082449
C16	C17	1.387258
C16	H37	1.082442
C17	H38	1.082244

Solvation input


CPCM Dielectric	-0.02470011Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41229203	Eh
Nuclear Repulsion	1346.09211043	Eh
Electronic Energy	-2420.50440245	Eh
One Electron Energy	-4141.05268590	Eh
Two Electron Energy	1720.54828344	Eh
Potential Energy	-2144.96413622	Eh
Kinetic Energy	1070.55184419	Eh
Virial Ratio	2.00360604
Dispersion correction	-0.016382084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.74252	15.61649	-1.12603
y	6.24639	-6.91530	-0.66892
z	-10.91285	10.03265	-0.88020
μ [Debye]			4.01101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41229203	Eh
Final Single Point Energy	-1074.42867411
CPCM Dielectric	-0.02470011	Eh
Nuclear Repulsion	1346.09211043	Eh
Dispersion correction	-0.016382084	Eh

Report data

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