prosulfocarb_CONF234_water

Title:	prosulfocarb_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365907
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_CONF234_water
S	-0.372622	-1.667185	1.347281
O	-0.176462	0.905522	1.817631
N	-2.036334	0.318859	0.668397
C	-2.444938	1.716061	0.523765
C	-2.923893	-0.698407	0.117819
C	-1.916861	2.434643	-0.716717
C	-2.949630	-0.787383	-1.402275
C	-0.877636	0.056281	1.291585
C	-0.404998	2.534522	-0.854613
C	-1.603362	-1.091530	-2.036888
C	1.411194	-1.428458	1.614654
C	2.077843	-0.729909	0.465444
C	2.710263	0.494945	0.651227
C	2.060945	-1.289234	-0.811402
C	3.307550	1.153582	-0.416624
C	2.656395	-0.634532	-1.878324
C	3.279398	0.593124	-1.684980
H	-2.157697	2.263718	1.421476
H	-3.535749	1.724347	0.495766
H	-3.929811	-0.479652	0.482834
H	-2.669538	-1.672205	0.535401
H	-2.329506	1.970247	-1.614185
H	-2.339351	3.442583	-0.682673
H	-3.662811	-1.576158	-1.654632
H	-3.365259	0.131498	-1.820818
H	0.050442	3.050811	-0.009399
H	0.068242	1.555983	-0.948788
H	-0.152003	3.095943	-1.755077
H	-1.689276	-1.131671	-3.123303
H	-0.860068	-0.329856	-1.798448
H	-1.210330	-2.050515	-1.698593
H	1.585383	-0.914777	2.558323
H	1.788894	-2.447191	1.727057
H	2.736541	0.940410	1.637716
H	1.569584	-2.241234	-0.974717
H	3.791431	2.108133	-0.255171
H	2.632974	-1.082103	-2.863488
H	3.739867	1.106907	-2.518790

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	1.819472
S1	C8	1.796796
O2	C8	1.220483
N3	C8	1.341600
N3	C4	1.462891
N3	C5	1.457987
C4	H18	1.090101
C4	H19	1.091202
C4	C6	1.527750
C5	H21	1.089658
C5	H20	1.092227
C5	C7	1.522913
C6	H23	1.093435
C6	C9	1.521421
C6	H22	1.091507
C7	H24	1.092921
C7	C10	1.519104
C7	H25	1.091910
C9	H28	1.090887
C9	H27	1.091038
C9	H26	1.090122
C10	H31	1.090216
C10	H29	1.090546
C10	H30	1.090636
C11	C12	1.501025
C11	H33	1.092295
C11	H32	1.088449
C12	C13	1.390948
C12	C14	1.394082
C13	H34	1.082723
C13	C15	1.389554
C14	H35	1.083703
C14	C16	1.386188
C15	C17	1.386951
C15	H36	1.082301
C16	C17	1.390199
C16	H37	1.082320
C17	H38	1.082240

Solvation input


CPCM Dielectric	-0.02539784Eh
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	-1074.40825127	Eh
Nuclear Repulsion	1426.16713656	Eh
Electronic Energy	-2500.57538783	Eh
One Electron Energy	-4301.51381655	Eh
Two Electron Energy	1800.93842872	Eh
Potential Energy	-2144.96786883	Eh
Kinetic Energy	1070.55961756	Eh
Virial Ratio	2.00359497
Dispersion correction	-0.021775647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27383	8.04208	-1.23176
y	6.99357	-7.43565	-0.44208
z	-12.61890	11.49352	-1.12538
μ [Debye]			4.38720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40825127	Eh
Final Single Point Energy	-1074.43002692
CPCM Dielectric	-0.02539784	Eh
Nuclear Repulsion	1426.16713656	Eh
Dispersion correction	-0.021775647	Eh

Report data

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