pyrasulfotole_CONF3_octanol

Title:	pyrasulfotole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376861
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_octanol
S	0.084200	-2.255538	1.027998
F	4.671965	0.450734	0.880631
F	4.900107	-0.430973	-1.063078
F	4.648528	1.695464	-0.872279
O	-1.712667	-1.271134	-1.759266
O	0.943254	-2.521504	2.177785
O	-1.322888	-1.943019	1.259931
O	-1.161647	1.960628	1.097727
N	-3.442830	2.054436	0.838047
N	-4.370485	1.356004	0.133489
C	0.800912	-0.909486	0.100885
C	0.007483	-0.094336	-0.701528
C	-2.425525	0.505855	-0.404218
C	-1.449042	-0.361697	-0.986773
C	-3.801079	0.436803	-0.622839
C	2.164531	-0.698465	0.223446
C	-2.192285	1.550695	0.571743
C	2.759469	0.338113	-0.482304
C	0.618764	0.948772	-1.382760
C	1.983189	1.162581	-1.284170
C	-4.604392	-0.444901	-1.498217
C	0.195474	-3.637999	-0.080779
C	-3.833351	3.031568	1.815161
C	4.244415	0.521093	-0.384498
H	2.755785	-1.342967	0.862267
H	0.023372	1.603039	-2.006311
H	-5.350597	1.599459	0.187860
H	2.423747	1.979291	-1.839172
H	-5.665669	-0.212778	-1.422973
H	-4.460168	-1.489047	-1.223720
H	-4.300795	-0.335080	-2.538365
H	-0.356605	-3.420881	-0.992303
H	1.240997	-3.834998	-0.310232
H	-0.241161	-4.501246	0.422987
H	-2.929571	3.490083	2.205861
H	-4.379658	2.574690	2.641031
H	-4.446024	3.810344	1.361466

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	1.459699
S1	C11	1.784677
S1	C22	1.775660
S1	O7	1.459917
F2	C24	1.337274
F3	C24	1.340460
F4	C24	1.334311
O5	C14	1.222014
O8	C17	1.227566
N9	N10	1.358217
N9	C17	1.374240
N9	C23	1.435982
N10	H27	1.011359
N10	C15	1.319540
C11	C12	1.392072
C11	C16	1.385283
C12	C19	1.387738
C12	C14	1.508082
C13	C14	1.430222
C13	C15	1.394529
C13	C17	1.448652
C15	C21	1.479527
C16	H25	1.083077
C16	C18	1.387994
C18	C24	1.499371
C18	C20	1.387569
C19	C20	1.384590
C19	H26	1.082300
C20	H28	1.081265
C21	H30	1.089215
C21	H31	1.089100
C21	H29	1.088968
C22	H32	1.087570
C22	H33	1.088382
C22	H34	1.090700
C23	H37	1.089816
C23	H35	1.086140
C23	H36	1.090527

Solvation input


CPCM Dielectric	-0.06128721Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62395363	Eh
Nuclear Repulsion	2392.47310557	Eh
Electronic Energy	-4042.09705921	Eh
One Electron Energy	-7026.51632454	Eh
Two Electron Energy	2984.41926533	Eh
Potential Energy	-3293.56828474	Eh
Kinetic Energy	1643.94433110	Eh
Virial Ratio	2.00345488
Dispersion correction	-0.020249599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.86457	33.51075	-4.35381
y	-1.00375	2.30494	1.30119
z	-1.67163	-0.27294	-1.94457
μ [Debye]			12.56331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62395363	Eh
Final Single Point Energy	-1649.64420323
CPCM Dielectric	-0.06128721	Eh
Nuclear Repulsion	2392.47310557	Eh
Dispersion correction	-0.020249599	Eh

Report data

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