prosulfocarb_CONF15_water

Title:	prosulfocarb_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365944
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_CONF15_water
S	-0.187869	-1.486939	0.119917
O	-0.582340	0.600535	1.680958
N	-2.097697	0.366888	0.015227
C	-2.771839	1.615466	0.364202
C	-2.663788	-0.366259	-1.108375
C	-2.332754	2.794658	-0.495330
C	-3.901397	-1.179622	-0.749778
C	-1.010303	-0.001828	0.707723
C	-0.857639	3.149493	-0.388632
C	-3.658980	-2.284451	0.264332
C	1.352933	-1.431853	1.088015
C	2.453795	-0.689232	0.392139
C	3.389579	-1.388653	-0.365785
C	2.564185	0.698023	0.478249
C	4.415154	-0.722058	-1.022648
C	3.587272	1.365914	-0.179542
C	4.516014	0.659202	-0.932781
H	-2.609566	1.831242	1.418439
H	-3.845035	1.458514	0.244576
H	-1.905681	-1.009612	-1.556319
H	-2.919358	0.361539	-1.881166
H	-2.589266	2.601325	-1.540372
H	-2.938788	3.651766	-0.191281
H	-4.686408	-0.510358	-0.388087
H	-4.279389	-1.609399	-1.680460
H	-0.213590	2.344000	-0.745041
H	-0.633844	4.027018	-0.996391
H	-0.570655	3.380173	0.637955
H	-4.583656	-2.825387	0.468616
H	-2.927481	-3.007652	-0.097964
H	-3.297171	-1.894214	1.216465
H	1.130471	-1.020015	2.070728
H	1.626026	-2.478011	1.228776
H	3.318791	-2.467639	-0.437230
H	1.853846	1.262582	1.067713
H	5.136209	-1.283272	-1.602764
H	3.661354	2.442800	-0.099419
H	5.314911	1.181895	-1.442387

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	1.820527
S1	C8	1.796516
O2	C8	1.221957
N3	C8	1.340868
N3	C4	1.461232
N3	C5	1.456175
C4	H18	1.088259
C4	H19	1.091189
C4	C6	1.523839
C5	H20	1.090543
C5	C7	1.523754
C5	H21	1.091885
C6	H23	1.092866
C6	C9	1.520939
C6	H22	1.093293
C7	H24	1.093150
C7	H25	1.092591
C7	C10	1.519155
C9	H27	1.090644
C9	H26	1.091167
C9	H28	1.090621
C10	H31	1.090756
C10	H29	1.090582
C10	H30	1.090582
C11	H33	1.090339
C11	H32	1.088497
C11	C12	1.499209
C12	C13	1.392598
C12	C14	1.394302
C13	C15	1.388388
C13	H34	1.083663
C14	H35	1.082024
C14	C16	1.387615
C15	H36	1.082320
C15	C17	1.387850
C16	H37	1.082401
C16	C17	1.389019
C17	H38	1.082193

Solvation input


CPCM Dielectric	-0.02369331Eh
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	-1074.41050305	Eh
Nuclear Repulsion	1363.59165476	Eh
Electronic Energy	-2438.00215782	Eh
One Electron Energy	-4176.05481079	Eh
Two Electron Energy	1738.05265297	Eh
Potential Energy	-2144.96726187	Eh
Kinetic Energy	1070.55675882	Eh
Virial Ratio	2.00359976
Dispersion correction	-0.017962631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00477	13.95819	-1.04658
y	6.07647	-6.21538	-0.13891
z	-4.26953	2.99319	-1.27633
μ [Debye]			4.21023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41050305	Eh
Final Single Point Energy	-1074.42846568
CPCM Dielectric	-0.02369331	Eh
Nuclear Repulsion	1363.59165476	Eh
Dispersion correction	-0.017962631	Eh

Report data

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