methasulfocarb_CONF26_water

Title:	methasulfocarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11NO4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
methasulfocarb_CONF26_water
S	3.798925	-0.036032	0.121802
S	-2.855916	1.063236	-0.842131
O	2.510850	-0.811538	0.761758
O	3.555977	0.157774	-1.293295
O	4.083895	1.125772	0.939144
O	-3.426864	-1.148200	0.523716
N	-5.183420	-0.036148	-0.368176
C	1.255020	-0.352949	0.378944
C	-1.261567	0.486671	-0.347553
C	0.611173	-0.984747	-0.672156
C	0.670432	0.693692	1.069973
C	-0.655139	-0.559582	-1.034947
C	-0.600883	1.110230	0.703338
C	5.002643	-1.293145	0.389935
C	-3.888567	-0.223578	-0.115082
C	-6.196942	-0.926921	0.156884
H	1.086847	-1.803014	-1.195801
H	1.183224	1.166771	1.896461
H	-1.164876	-1.039590	-1.859362
H	-1.073565	1.920027	1.242294
H	5.078345	-1.511469	1.452924
H	4.729074	-2.185017	-0.169015
H	5.954219	-0.906804	0.026990
H	-5.486773	0.779533	-0.877312
H	-5.975343	-1.963662	-0.085175
H	-7.145246	-0.668125	-0.301692
H	-6.301038	-0.833557	1.237039

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	O3	1.634041
S1	O5	1.448808
S1	O4	1.448822
S1	C14	1.761013
S2	C9	1.766064
S2	C15	1.803014
O3	C8	1.390669
O6	C15	1.214973
N7	H24	1.008255
N7	C15	1.332603
N7	C16	1.447892
C8	C11	1.383735
C8	C10	1.385106
C9	C13	1.389137
C9	C12	1.391011
C10	H17	1.081680
C10	C12	1.384171
C11	C13	1.387143
C11	H18	1.081592
C12	H19	1.081619
C13	H20	1.081514
C14	H23	1.089259
C14	H21	1.087815
C14	H22	1.087520
C16	H27	1.089168
C16	H25	1.087442
C16	H26	1.084688

Solvation input


CPCM Dielectric	-0.04617624Eh
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	-1501.73959110	Eh
Nuclear Repulsion	1343.98389718	Eh
Electronic Energy	-2845.72348828	Eh
One Electron Energy	-4734.38972983	Eh
Two Electron Energy	1888.66624155	Eh
Potential Energy	-2998.99685359	Eh
Kinetic Energy	1497.25726249	Eh
Virial Ratio	2.00299369
Dispersion correction	-0.011228222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.31807	7.37804	-0.94004
y	-6.24936	5.30471	-0.94464
z	1.53729	-1.67296	-0.13567
μ [Debye]			3.40489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.7395911	Eh
Final Single Point Energy	-1501.75081932
CPCM Dielectric	-0.04617624	Eh
Nuclear Repulsion	1343.98389718	Eh
Dispersion correction	-0.011228222	Eh

Report data

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