pyrasulfotole_CONF3_water

Title:	pyrasulfotole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376856
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_CONF3_water
S	0.120574	-2.272065	1.066967
F	4.673663	0.487054	0.821726
F	4.877489	-0.384433	-1.129033
F	4.593044	1.736098	-0.924794
O	-1.732758	-1.336749	-1.703101
O	0.984873	-2.502520	2.223209
O	-1.290605	-1.976187	1.308460
O	-1.172468	1.825439	1.212257
N	-3.429771	2.050690	0.838073
N	-4.359553	1.402799	0.089255
C	0.807028	-0.928770	0.116591
C	-0.011226	-0.130105	-0.676861
C	-2.436197	0.469923	-0.379646
C	-1.467058	-0.414134	-0.943770
C	-3.804483	0.469846	-0.658552
C	2.169620	-0.698933	0.213514
C	-2.199900	1.485592	0.621944
C	2.736191	0.344872	-0.505116
C	0.571843	0.921749	-1.369522
C	1.934583	1.156769	-1.294423
C	-4.608247	-0.349885	-1.589735
C	0.248877	-3.670103	-0.016309
C	-3.823022	2.999338	1.845579
C	4.219432	0.553100	-0.434139
H	2.783679	-1.332356	0.841361
H	-0.043874	1.564770	-1.984724
H	-5.321708	1.717298	0.080740
H	2.352125	1.979473	-1.857954
H	-5.650945	-0.040017	-1.583626
H	-4.560167	-1.401132	-1.311121
H	-4.227046	-0.261199	-2.605361
H	-0.312828	-3.477024	-0.926908
H	1.296464	-3.848099	-0.250572
H	-0.167226	-4.532888	0.504230
H	-2.922239	3.446591	2.253706
H	-4.376540	2.519385	2.652023
H	-4.431215	3.789498	1.408554

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	1.461854
S1	C11	1.782940
S1	C22	1.773262
S1	O7	1.461947
F2	C24	1.337118
F3	C24	1.339733
F4	C24	1.334096
O5	C14	1.224091
O8	C17	1.232713
N9	N10	1.358303
N9	C17	1.370631
N9	C23	1.438627
N10	H27	1.012287
N10	C15	1.318226
C11	C12	1.391751
C11	C16	1.385235
C12	C19	1.387856
C12	C14	1.507103
C13	C14	1.427944
C13	C15	1.396422
C13	C17	1.445892
C15	C21	1.478207
C16	H25	1.082813
C16	C18	1.388150
C18	C24	1.499467
C18	C20	1.387356
C19	C20	1.384895
C19	H26	1.082154
C20	H28	1.081088
C21	H30	1.088604
C21	H31	1.088428
C21	H29	1.087784
C22	H32	1.087190
C22	H33	1.088118
C22	H34	1.090184
C23	H37	1.088688
C23	H35	1.085363
C23	H36	1.089536

Solvation input


CPCM Dielectric	-0.07857355Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62514868	Eh
Nuclear Repulsion	2392.27816365	Eh
Electronic Energy	-4041.90331233	Eh
One Electron Energy	-7026.47512939	Eh
Two Electron Energy	2984.57181706	Eh
Potential Energy	-3293.57105604	Eh
Kinetic Energy	1643.94590736	Eh
Virial Ratio	2.00345464
Dispersion correction	-0.020221858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67664	33.18139	-4.49525
y	-0.86393	2.44054	1.57661
z	-1.67506	-0.63695	-2.31201
μ [Debye]			13.45914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62514868	Eh
Final Single Point Energy	-1649.64537054
CPCM Dielectric	-0.07857355	Eh
Nuclear Repulsion	2392.27816365	Eh
Dispersion correction	-0.020221858	Eh

Report data

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