methasulfocarb_CONF8_gas

Title:	methasulfocarb_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400330
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_CONF8_gas
S	3.870211	0.343789	0.205318
S	-2.852229	1.323685	-0.189649
O	2.646666	-0.700905	0.515881
O	3.840255	0.688534	-1.193779
O	3.868065	1.372084	1.216381
O	-3.291012	-1.283989	-0.582374
N	-5.117246	0.029085	-0.319620
C	1.364922	-0.209529	0.341634
C	-1.221145	0.683403	0.012198
C	0.720477	-0.425511	-0.864867
C	0.743675	0.458778	1.382140
C	-0.576711	0.026507	-1.029781
C	-0.560358	0.895515	1.215307
C	5.186996	-0.802699	0.523058
C	-3.792692	-0.211891	-0.383517
C	-6.083294	-1.032885	-0.475714
H	1.230263	-0.941702	-1.666374
H	1.264727	0.620988	2.315179
H	-1.083272	-0.126393	-1.971506
H	-1.066075	1.403159	2.025299
H	5.134899	-1.144322	1.553431
H	5.122237	-1.641041	-0.165313
H	6.119231	-0.264726	0.361785
H	-5.435976	0.931587	-0.013274
H	-6.117210	-1.694051	0.391809
H	-5.851733	-1.633730	-1.352729
H	-7.067034	-0.591143	-0.614600

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	O5	1.442097
S1	O4	1.441256
S1	O3	1.638566
S1	C14	1.774631
S2	C9	1.763842
S2	C15	1.811091
O3	C8	1.383720
O6	C15	1.200259
N7	H24	1.004961
N7	C16	1.444089
N7	C15	1.347811
C8	C11	1.383920
C8	C10	1.384775
C9	C13	1.388921
C9	C12	1.390154
C10	H17	1.081087
C10	C12	1.383551
C11	C13	1.385307
C11	H18	1.080911
C12	H19	1.080198
C13	H20	1.081452
C14	H23	1.088341
C14	H21	1.086779
C14	H22	1.086676
C16	H25	1.091278
C16	H26	1.088021
C16	H27	1.087276

Total SCF energy

	Value	Units
Total Energy	-1501.71374347	Eh
Nuclear Repulsion	1342.70487650	Eh
Electronic Energy	-2844.41861998	Eh
One Electron Energy	-4730.78770235	Eh
Two Electron Energy	1886.36908237	Eh
Potential Energy	-2999.02714952	Eh
Kinetic Energy	1497.31340604	Eh
Virial Ratio	2.00293882
Dispersion correction	-0.011165705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83653	7.17097	-0.66556
y	-6.49494	5.81440	-0.68054
z	0.61589	-0.11228	0.50361
μ [Debye]			2.73728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.71374347	Eh
Final Single Point Energy	-1501.72490918
Nuclear Repulsion	1342.7048765	Eh
Dispersion correction	-0.011165705	Eh

Report data

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