prosulfocarb_CONF82_water

Title:	prosulfocarb_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365864
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_CONF82_water
S	-0.151242	-1.813584	0.216205
O	-0.363013	0.339278	1.707962
N	-1.885021	0.198096	0.033377
C	-2.400502	1.539791	0.297205
C	-2.470957	-0.534215	-1.082537
C	-1.796698	2.593803	-0.624616
C	-3.465091	-1.612509	-0.668995
C	-0.841727	-0.245463	0.749207
C	-0.285489	2.746118	-0.521847
C	-4.678126	-1.080294	0.078175
C	1.479685	-1.708395	1.018215
C	2.367110	-0.677971	0.385198
C	2.726252	0.477206	1.072791
C	2.838925	-0.858970	-0.914567
C	3.528142	1.439524	0.470944
C	3.643991	0.096782	-1.514596
C	3.986116	1.254596	-0.825102
H	-2.221030	1.795884	1.339572
H	-3.481821	1.515962	0.164345
H	-1.679618	-0.964784	-1.700050
H	-2.974132	0.197487	-1.716059
H	-2.072255	2.370661	-1.659199
H	-2.279105	3.544318	-0.382917
H	-3.789894	-2.115443	-1.582821
H	-2.963376	-2.373382	-0.066046
H	0.241450	1.845642	-0.841774
H	0.057666	3.557997	-1.163643
H	0.029935	2.977236	0.495915
H	-5.206736	-0.326575	-0.508196
H	-5.382747	-1.884301	0.291772
H	-4.406557	-0.628493	1.032894
H	1.353947	-1.542136	2.086151
H	1.892776	-2.710376	0.892567
H	2.381826	0.627761	2.087779
H	2.572167	-1.755117	-1.462794
H	3.793833	2.334363	1.018731
H	4.005990	-0.061569	-2.522301
H	4.610352	2.003247	-1.295120

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	1.820497
S1	C8	1.794398
O2	C8	1.220779
N3	C8	1.340753
N3	C4	1.461325
N3	C5	1.457691
C4	H18	1.088266
C4	H19	1.089711
C4	C6	1.524885
C5	H20	1.092213
C5	C7	1.523823
C5	H21	1.090836
C6	C9	1.522338
C6	H22	1.093657
C6	H23	1.092984
C7	H24	1.092482
C7	H25	1.092791
C7	C10	1.520845
C9	H27	1.090323
C9	H26	1.091272
C9	H28	1.090297
C10	H29	1.091491
C10	H31	1.090579
C10	H30	1.090203
C11	H33	1.091053
C11	H32	1.088090
C11	C12	1.500002
C12	C13	1.391474
C12	C14	1.394546
C13	C15	1.389713
C13	H34	1.082357
C14	C16	1.386228
C14	H35	1.083878
C15	H36	1.082312
C15	C17	1.386966
C16	H37	1.082399
C16	C17	1.390318
C17	H38	1.082158

Solvation input


CPCM Dielectric	-0.02505060Eh
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	-1074.40977926	Eh
Nuclear Repulsion	1386.30418211	Eh
Electronic Energy	-2460.71396137	Eh
One Electron Energy	-4221.71668537	Eh
Two Electron Energy	1761.00272400	Eh
Potential Energy	-2144.96979287	Eh
Kinetic Energy	1070.56001360	Eh
Virial Ratio	2.00359603
Dispersion correction	-0.018933740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79881	13.86674	-0.93207
y	7.96809	-8.02494	-0.05684
z	-5.46157	4.06024	-1.40133
μ [Debye]			4.28028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40977926	Eh
Final Single Point Energy	-1074.42871301
CPCM Dielectric	-0.0250506	Eh
Nuclear Repulsion	1386.30418211	Eh
Dispersion correction	-0.018933740	Eh

Report data

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