pyrasulfotole_CONF6_water

Title:	pyrasulfotole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376853
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_CONF6_water
S	0.026421	-2.011681	-1.486592
F	4.462016	0.760350	-1.041509
F	4.471842	1.778754	0.850505
F	4.947638	-0.315878	0.755453
O	-1.728098	-1.743034	1.543180
O	-1.387617	-1.663130	-1.618705
O	0.859227	-1.993942	-2.688388
O	-1.066420	1.990035	-0.576943
N	-3.330981	2.146847	-0.237695
N	-4.292145	1.349140	0.296192
C	0.760668	-0.909470	-0.293868
C	0.008792	-0.374033	0.746739
C	-2.389561	0.315753	0.619187
C	-1.443825	-0.688662	0.990119
C	-3.768801	0.264977	0.832335
C	2.096855	-0.584100	-0.460593
C	-2.112913	1.530849	-0.116477
C	2.700906	0.283184	0.436963
C	0.639728	0.469004	1.650598
C	1.976952	0.795257	1.504153
C	-4.612173	-0.742936	1.508858
C	0.162591	-3.613223	-0.739637
C	-3.675339	3.290489	-1.040379
C	4.145863	0.631460	0.251485
H	2.656689	-0.998814	-1.288345
H	0.075833	0.894337	2.470539
H	-5.255019	1.659163	0.332249
H	2.433775	1.461021	2.223531
H	-5.659618	-0.447820	1.496105
H	-4.300543	-0.871262	2.544319
H	-4.519397	-1.709093	1.014828
H	1.212712	-3.843527	-0.572265
H	-0.381394	-3.628517	0.201502
H	-0.269570	-4.335608	-1.432719
H	-2.761418	3.835621	-1.254762
H	-4.345996	3.949706	-0.492621
H	-4.141754	2.995333	-1.979893

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	C22	1.772405
S1	O7	1.462257
S1	C11	1.782296
S1	O6	1.462342
F2	C24	1.337310
F3	C24	1.334680
F4	C24	1.339506
O5	C14	1.224087
O8	C17	1.232083
N9	N10	1.358384
N9	C17	1.370342
N9	C23	1.439028
N10	H27	1.012196
N10	C15	1.317857
C11	C12	1.390997
C11	C16	1.385301
C12	C19	1.387715
C12	C14	1.506095
C13	C14	1.428586
C13	C15	1.396536
C13	C17	1.447133
C15	C21	1.478123
C16	H25	1.081931
C16	C18	1.386602
C18	C20	1.387524
C18	C24	1.497865
C19	C20	1.384216
C19	H26	1.082215
C20	H28	1.081404
C21	H31	1.089097
C21	H30	1.088926
C21	H29	1.088300
C22	H33	1.087150
C22	H32	1.088029
C22	H34	1.090397
C23	H36	1.088295
C23	H35	1.085532
C23	H37	1.089654

Solvation input


CPCM Dielectric	-0.07710925Eh
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	-1649.62487414	Eh
Nuclear Repulsion	2402.37337372	Eh
Electronic Energy	-4051.99824786	Eh
One Electron Energy	-7046.73201214	Eh
Two Electron Energy	2994.73376428	Eh
Potential Energy	-3293.58343579	Eh
Kinetic Energy	1643.95856165	Eh
Virial Ratio	2.00344675
Dispersion correction	-0.020451691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.98684	32.60101	-4.38583
y	-2.46339	3.44302	0.97963
z	2.93740	-0.49117	2.44624
μ [Debye]			13.00528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62487414	Eh
Final Single Point Energy	-1649.64532583
CPCM Dielectric	-0.07710925	Eh
Nuclear Repulsion	2402.37337372	Eh
Dispersion correction	-0.020451691	Eh

Report data

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