prosulfocarb_CONF131_water

Title:	prosulfocarb_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365949
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_CONF131_water
S	0.286330	1.081079	1.047762
O	-0.380546	0.945936	-1.500227
N	-2.016978	0.337760	-0.067928
C	-2.537894	0.144634	1.278894
C	-2.927819	0.058140	-1.178427
C	-3.446944	1.270171	1.756249
C	-2.634424	-1.241539	-1.916864
C	-0.781651	0.766942	-0.359695
C	-2.765379	2.620772	1.899730
C	-2.657805	-2.476114	-1.030142
C	1.879776	1.353538	0.214247
C	2.613516	0.080303	-0.079365
C	3.278925	-0.589621	0.946303
C	2.648195	-0.456069	-1.362959
C	3.961491	-1.769861	0.696092
C	3.329525	-1.640457	-1.615145
C	3.985781	-2.301729	-0.587405
H	-1.713338	0.000781	1.978556
H	-3.093076	-0.794559	1.284830
H	-2.923143	0.896899	-1.876099
H	-3.933108	0.016280	-0.758536
H	-4.302417	1.356776	1.080709
H	-3.856322	0.960458	2.720831
H	-3.391044	-1.336996	-2.699835
H	-1.674409	-1.173374	-2.430972
H	-1.949178	2.583179	2.622114
H	-2.354435	2.976531	0.954114
H	-3.475764	3.372509	2.245797
H	-2.492466	-3.377903	-1.620133
H	-1.877103	-2.443089	-0.268850
H	-3.616645	-2.587565	-0.521158
H	1.719139	1.955497	-0.678325
H	2.442127	1.967006	0.919805
H	3.265929	-0.180162	1.949666
H	2.150056	0.056541	-2.175394
H	4.477342	-2.274504	1.502624
H	3.349450	-2.043806	-2.619116
H	4.518097	-3.223092	-0.784419

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	1.818805
S1	C8	1.794492
O2	C8	1.222185
N3	C4	1.456908
N3	C5	1.463225
N3	C8	1.339910
C4	H18	1.090923
C4	C6	1.523507
C4	H19	1.091030
C5	C7	1.523330
C5	H21	1.090260
C5	H20	1.091002
C6	C9	1.519619
C6	H23	1.092671
C6	H22	1.093476
C7	C10	1.520197
C7	H24	1.092991
C7	H25	1.091138
C9	H26	1.090613
C9	H28	1.090650
C9	H27	1.090701
C10	H30	1.090941
C10	H31	1.091265
C10	H29	1.090252
C11	C12	1.498569
C11	H33	1.091052
C11	H32	1.088505
C12	C13	1.394117
C12	C14	1.391586
C13	H34	1.083773
C13	C15	1.386170
C14	C16	1.389454
C14	H35	1.082110
C15	C17	1.389546
C15	H36	1.082248
C16	H37	1.082148
C16	C17	1.387156
C17	H38	1.082167

Solvation input


CPCM Dielectric	-0.02446233Eh
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	-1074.41033494	Eh
Nuclear Repulsion	1359.65983552	Eh
Electronic Energy	-2434.07017045	Eh
One Electron Energy	-4168.27262649	Eh
Two Electron Energy	1734.20245603	Eh
Potential Energy	-2144.97371805	Eh
Kinetic Energy	1070.56338311	Eh
Virial Ratio	2.00359339
Dispersion correction	-0.017359331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85950	16.74040	-1.11910
y	-3.18194	2.73341	-0.44853
z	1.23974	-0.16735	1.07239
μ [Debye]			4.10136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41033494	Eh
Final Single Point Energy	-1074.42769427
CPCM Dielectric	-0.02446233	Eh
Nuclear Repulsion	1359.65983552	Eh
Dispersion correction	-0.017359331	Eh

Report data

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