pyrasulfotole_CONF7_gas

Title:	pyrasulfotole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376863
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrasulfotole_CONF7_gas
S	-0.095811	-2.353784	0.766101
F	4.795372	-0.638359	0.606195
F	4.928605	0.520596	-1.200966
F	4.523990	1.496186	0.669900
O	-1.695729	-1.077059	-1.917338
O	0.743946	-2.835395	1.850130
O	-1.477702	-1.972507	1.019924
O	-1.210100	2.611107	0.322573
N	-3.416592	2.174684	0.794290
N	-4.339637	1.257036	0.351409
C	0.741082	-0.962336	0.015486
C	0.053247	-0.033228	-0.756995
C	-2.379446	0.620133	-0.460018
C	-1.398628	-0.217853	-1.112744
C	-3.699142	0.276209	-0.316344
C	2.098393	-0.831163	0.270593
C	-2.176010	1.883750	0.235962
C	2.793663	0.228781	-0.283479
C	0.762351	1.038035	-1.284993
C	2.120422	1.163290	-1.061465
C	-4.417780	-0.960758	-0.702505
C	-0.076079	-3.592063	-0.519312
C	-3.856373	3.501630	1.127646
C	4.265219	0.397547	-0.045536
H	2.593761	-1.553955	0.903879
H	0.249585	1.783382	-1.875696
H	-5.085397	1.029806	0.994905
H	2.649100	2.002854	-1.493400
H	-4.465098	-1.057602	-1.784970
H	-5.434259	-0.972146	-0.309772
H	-3.881356	-1.828661	-0.321431
H	-0.578797	-4.471002	-0.116490
H	-0.600868	-3.222735	-1.395896
H	0.954649	-3.839613	-0.762230
H	-2.971688	4.084166	1.368692
H	-4.505439	3.487087	2.003828
H	-4.382146	3.980719	0.298977

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	O6	1.453362
S1	C11	1.788838
S1	C22	1.784940
S1	O7	1.455823
F2	C24	1.333760
F3	C24	1.337999
F4	C24	1.336345
O5	C14	1.214033
O8	C17	1.212242
N9	C23	1.437122
N9	C17	1.391192
N9	N10	1.374858
N10	H27	1.010880
N10	C15	1.348388
C11	C12	1.390354
C11	C16	1.387292
C12	C19	1.388962
C12	C14	1.506182
C13	C15	1.371322
C13	C14	1.445779
C13	C17	1.456881
C15	C21	1.481772
C16	H25	1.081142
C16	C18	1.383430
C18	C20	1.389900
C18	C24	1.500192
C19	C20	1.382031
C19	H26	1.080463
C20	H28	1.082098
C21	H29	1.087818
C21	H30	1.089770
C21	H31	1.089139
C22	H33	1.086373
C22	H32	1.089736
C22	H34	1.087516
C23	H35	1.086333
C23	H36	1.090501
C23	H37	1.092088

Total SCF energy

	Value	Units
Total Energy	-1649.58716016	Eh
Nuclear Repulsion	2396.53597052	Eh
Electronic Energy	-4046.12313068	Eh
One Electron Energy	-7032.68284048	Eh
Two Electron Energy	2986.55970980	Eh
Potential Energy	-3293.61527944	Eh
Kinetic Energy	1644.02811928	Eh
Virial Ratio	2.00338135
Dispersion correction	-0.020681003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.51819	34.84764	-2.67055
y	-1.15413	1.49241	0.33829
z	-2.43237	1.74270	-0.68967
μ [Debye]			7.06323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.58716016	Eh
Final Single Point Energy	-1649.60784117
Nuclear Repulsion	2396.53597052	Eh
Dispersion correction	-0.020681003	Eh

Report data

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