pyrasulfotole_CONF2_gas

Title:	pyrasulfotole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376865
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_CONF2_gas
S	-0.096013	-2.129496	-1.247146
F	4.332787	1.292027	-1.073736
F	4.838126	1.116050	1.011046
F	4.890980	-0.617572	-0.265913
O	-1.680656	-1.514199	1.686479
O	-1.486597	-1.722025	-1.388872
O	0.724723	-2.349331	-2.426418
O	-1.183831	2.576714	0.305159
N	-3.389247	2.260832	-0.253120
N	-4.320523	1.278929	-0.010681
C	0.740658	-0.927154	-0.215399
C	0.058060	-0.225252	0.774978
C	-2.365950	0.470077	0.647241
C	-1.387668	-0.496469	1.093188
C	-3.688346	0.175474	0.437703
C	2.083841	-0.698277	-0.463243
C	-2.152852	1.851923	0.234318
C	2.773982	0.225296	0.308942
C	0.760961	0.699469	1.530864
C	2.109361	0.919732	1.308290
C	-4.415933	-1.108424	0.566376
C	-0.038448	-3.617382	-0.261176
C	-3.814802	3.631897	-0.310273
C	4.215508	0.504972	-0.000530
H	2.577857	-1.235990	-1.262170
H	0.251202	1.265212	2.297600
H	-5.067970	1.196998	-0.686239
H	2.629105	1.647029	1.916039
H	-5.434131	-1.032189	0.185792
H	-4.459399	-1.422594	1.607053
H	-3.888307	-1.885202	0.014776
H	0.999337	-3.902668	-0.104870
H	-0.539560	-3.449844	0.688232
H	-0.550737	-4.392959	-0.829807
H	-2.923182	4.241762	-0.425820
H	-4.339226	3.938128	0.597234
H	-4.459491	3.803004	-1.172941

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	O7	1.453485
S1	C11	1.791688
S1	C22	1.785849
S1	O6	1.455968
F2	C24	1.336032
F3	C24	1.335798
F4	C24	1.336711
O5	C14	1.213924
O8	C17	1.212164
N9	N10	1.374840
N9	C23	1.436726
N9	C17	1.390495
N10	H27	1.010826
N10	C15	1.348447
C11	C12	1.392642
C11	C16	1.384901
C12	C19	1.385836
C12	C14	1.504974
C13	C14	1.445723
C13	C15	1.370922
C13	C17	1.457880
C15	C21	1.481328
C16	H25	1.082345
C16	C18	1.387642
C18	C20	1.386600
C18	C24	1.500663
C19	C20	1.384282
C19	H26	1.080650
C20	H28	1.080950
C21	H30	1.087934
C21	H29	1.089671
C21	H31	1.089053
C22	H34	1.089633
C22	H33	1.086535
C22	H32	1.087574
C23	H37	1.090458
C23	H35	1.086404
C23	H36	1.091956

Total SCF energy

	Value	Units
Total Energy	-1649.58716582	Eh
Nuclear Repulsion	2400.05631902	Eh
Electronic Energy	-4049.64348484	Eh
One Electron Energy	-7039.74648447	Eh
Two Electron Energy	2990.10299963	Eh
Potential Energy	-3293.61067043	Eh
Kinetic Energy	1644.02350461	Eh
Virial Ratio	2.00338417
Dispersion correction	-0.020746073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.05916	34.42770	-2.63146
y	-2.32755	2.51467	0.18712
z	3.18094	-2.36329	0.81765
μ [Debye]			7.02023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.58716582	Eh
Final Single Point Energy	-1649.60791189
Nuclear Repulsion	2400.05631902	Eh
Dispersion correction	-0.020746073	Eh

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