prosulfocarb_CONF2_water

Title:	prosulfocarb_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365927
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_CONF2_water
S	-0.151049	-1.511663	-0.013713
O	-0.400916	0.323960	-1.894655
N	-2.029733	0.332753	-0.319972
C	-2.729478	1.457561	-0.935316
C	-2.641074	-0.231259	0.874138
C	-2.399906	2.796056	-0.286889
C	-3.609152	-1.368804	0.580318
C	-0.900328	-0.127542	-0.874957
C	-0.944539	3.220306	-0.410088
C	-4.253049	-1.890381	1.854152
C	1.458382	-1.616454	-0.858580
C	2.502762	-0.745768	-0.227158
C	2.661325	0.587382	-0.602005
C	3.332242	-1.264713	0.764474
C	3.624541	1.380935	0.004774
C	4.298450	-0.473286	1.369860
C	4.445957	0.854803	0.993091
H	-3.799697	1.261495	-0.848175
H	-2.505203	1.483324	-2.000418
H	-3.168522	0.578938	1.380708
H	-1.867530	-0.555254	1.573713
H	-3.041329	3.546447	-0.755545
H	-2.689363	2.769503	0.767313
H	-4.380268	-1.015976	-0.109504
H	-3.080802	-2.179121	0.072058
H	-0.267825	2.521105	0.083727
H	-0.636974	3.303374	-1.453359
H	-0.790497	4.194481	0.055100
H	-4.815259	-1.107220	2.365537
H	-4.944181	-2.705570	1.640549
H	-3.503711	-2.268371	2.551778
H	1.737125	-2.667739	-0.781604
H	1.314647	-1.395825	-1.914799
H	2.035855	1.009745	-1.376774
H	3.223592	-2.300878	1.062881
H	3.736179	2.413400	-0.300259
H	4.937305	-0.895594	2.134660
H	5.199165	1.474315	1.462091

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	1.820728
S1	C8	1.794144
O2	C8	1.221904
N3	C8	1.339939
N3	C4	1.460645
N3	C5	1.455248
C4	H19	1.088763
C4	H18	1.091515
C4	C6	1.523366
C5	H21	1.092130
C5	C7	1.522338
C5	H20	1.091437
C6	C9	1.520940
C6	H23	1.093541
C6	H22	1.092771
C7	H25	1.092747
C7	H24	1.093143
C7	C10	1.519638
C9	H28	1.090480
C9	H27	1.090830
C9	H26	1.091182
C10	H31	1.091360
C10	H29	1.091300
C10	H30	1.089873
C11	H32	1.090332
C11	H33	1.088547
C11	C12	1.499172
C12	C14	1.393081
C12	C13	1.393894
C13	C15	1.387693
C13	H34	1.081605
C14	C16	1.387951
C14	H35	1.083739
C15	C17	1.388636
C15	H36	1.082355
C16	H37	1.082312
C16	C17	1.388356
C17	H38	1.082164

Solvation input


CPCM Dielectric	-0.02408809Eh
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	-1074.41217763	Eh
Nuclear Repulsion	1350.92016695	Eh
Electronic Energy	-2425.33234458	Eh
One Electron Energy	-4150.65882523	Eh
Two Electron Energy	1725.32648065	Eh
Potential Energy	-2144.96919723	Eh
Kinetic Energy	1070.55701961	Eh
Virial Ratio	2.00360108
Dispersion correction	-0.017073607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.33415	15.22000	-1.11415
y	7.06298	-7.06164	0.00134
z	5.43755	-4.24416	1.19339
μ [Debye]			4.14984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41217763	Eh
Final Single Point Energy	-1074.42925124
CPCM Dielectric	-0.02408809	Eh
Nuclear Repulsion	1350.92016695	Eh
Dispersion correction	-0.017073607	Eh

Report data

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