prosulfocarb_CONF149_water

Title:	prosulfocarb_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365945
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_CONF149_water
S	-0.155399	-1.165679	1.004955
O	-0.383297	1.407017	1.572072
N	-2.247524	0.430133	0.720002
C	-3.035085	1.657238	0.829759
C	-2.865689	-0.703821	0.042056
C	-3.205605	2.423881	-0.474110
C	-2.499478	-0.854988	-1.430057
C	-0.964305	0.433861	1.115819
C	-1.901441	2.869426	-1.112572
C	-3.130144	-2.106448	-2.018597
C	1.509623	-0.782575	1.628378
C	2.515906	-0.582148	0.535109
C	2.576618	0.612011	-0.182130
C	3.413552	-1.598400	0.222080
C	3.519669	0.784373	-1.184319
C	4.357530	-1.428321	-0.782778
C	4.414013	-0.235194	-1.488198
H	-2.575493	2.298152	1.579277
H	-4.016210	1.376536	1.217911
H	-3.945100	-0.576311	0.136711
H	-2.636748	-1.625877	0.583413
H	-3.787409	1.830695	-1.183541
H	-3.820036	3.298188	-0.244350
H	-2.835655	0.022781	-1.985151
H	-1.414591	-0.900694	-1.543680
H	-2.093115	3.430252	-2.027660
H	-1.329813	3.515520	-0.444823
H	-1.267847	2.022845	-1.381568
H	-4.217766	-2.085211	-1.929721
H	-2.889233	-2.206225	-3.076921
H	-2.774797	-3.006103	-1.512995
H	1.436813	0.086147	2.281196
H	1.785048	-1.634499	2.250751
H	1.887518	1.415265	0.046617
H	3.378267	-2.530705	0.773164
H	3.559631	1.719304	-1.728045
H	5.050084	-2.228167	-1.010802
H	5.150806	-0.098323	-2.268991

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	1.818715
S1	C8	1.795870
O2	C8	1.221790
N3	C4	1.462219
N3	C5	1.458626
N3	C8	1.342883
C4	H18	1.088013
C4	H19	1.091816
C4	C6	1.522134
C5	H21	1.093466
C5	H20	1.091030
C5	C7	1.524493
C6	H23	1.093036
C6	H22	1.092547
C6	C9	1.518877
C7	H24	1.091615
C7	H25	1.091778
C7	C10	1.519958
C9	H27	1.090910
C9	H26	1.090253
C9	H28	1.091100
C10	H31	1.091460
C10	H30	1.089974
C10	H29	1.091454
C11	C12	1.499338
C11	H33	1.090404
C11	H32	1.089105
C12	C14	1.391590
C12	C13	1.394322
C13	H34	1.082775
C13	C15	1.386880
C14	C16	1.389158
C14	H35	1.083573
C15	H36	1.082280
C15	C17	1.389860
C16	C17	1.387213
C16	H37	1.082303
C17	H38	1.082236

Solvation input


CPCM Dielectric	-0.02374586Eh
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	-1074.41133263	Eh
Nuclear Repulsion	1353.03851284	Eh
Electronic Energy	-2427.44984547	Eh
One Electron Energy	-4154.79563586	Eh
Two Electron Energy	1727.34579039	Eh
Potential Energy	-2144.96425536	Eh
Kinetic Energy	1070.55292273	Eh
Virial Ratio	2.00360413
Dispersion correction	-0.017286962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01605	14.79196	-1.22409
y	3.83212	-4.52594	-0.69382
z	-11.09515	10.36261	-0.73254
μ [Debye]			4.03210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41133263	Eh
Final Single Point Energy	-1074.42861959
CPCM Dielectric	-0.02374586	Eh
Nuclear Repulsion	1353.03851284	Eh
Dispersion correction	-0.017286962	Eh

Report data

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