pyrasulfotole_CONF1_gas

Title:	pyrasulfotole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376866
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_CONF1_gas
S	0.038650	-2.406494	0.737684
F	4.480950	0.746996	1.215037
F	4.944733	-0.550366	-0.431710
F	4.735006	1.569238	-0.757171
O	-1.730072	-1.117138	-1.844287
O	0.961834	-2.915169	1.739258
O	-1.323301	-2.044980	1.099857
O	-1.173799	2.439691	0.617470
N	-3.423805	2.099544	0.924976
N	-4.364131	1.267402	0.364514
C	0.795978	-0.971999	-0.016402
C	0.037660	-0.048035	-0.731954
C	-2.393178	0.572674	-0.371750
C	-1.419959	-0.261916	-1.039066
C	-3.736564	0.296264	-0.327708
C	2.148964	-0.780680	0.198300
C	-2.167677	1.775883	0.420621
C	2.774998	0.335540	-0.338286
C	0.677919	1.064942	-1.251897
C	2.037067	1.254678	-1.066167
C	-4.497687	-0.863501	-0.848776
C	-0.023226	-3.601518	-0.587725
C	-3.808796	3.427813	1.316620
C	4.239260	0.531147	-0.080669
H	2.701082	-1.497964	0.791972
H	0.111553	1.802515	-1.802712
H	-5.166705	1.048800	0.938697
H	2.506126	2.133611	-1.484529
H	-4.467147	-0.886509	-1.936106
H	-5.540307	-0.832404	-0.532969
H	-4.046958	-1.789884	-0.495445
H	0.989714	-3.834913	-0.907104
H	-0.494971	-4.495807	-0.181340
H	-0.607225	-3.207128	-1.414238
H	-4.256065	3.986602	0.491863
H	-2.908468	3.940494	1.643023
H	-4.508400	3.400153	2.152648

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	C11	1.788845
S1	O6	1.454018
S1	C22	1.785671
S1	O7	1.454913
F2	C24	1.335612
F3	C24	1.338130
F4	C24	1.334561
O5	C14	1.214889
O8	C17	1.211274
N9	C23	1.437324
N9	C17	1.391757
N9	N10	1.375060
N10	H27	1.010741
N10	C15	1.347635
C11	C12	1.393115
C11	C16	1.383210
C12	C19	1.385276
C12	C14	1.504897
C13	C15	1.372235
C13	C14	1.445340
C13	C17	1.458223
C15	C21	1.481848
C16	H25	1.082487
C16	C18	1.387728
C18	C24	1.499564
C18	C20	1.385340
C19	C20	1.384839
C19	H26	1.080824
C20	H28	1.080540
C21	H30	1.089843
C21	H29	1.088002
C21	H31	1.089121
C22	H34	1.086150
C22	H32	1.087439
C22	H33	1.089699
C23	H36	1.086265
C23	H37	1.090483
C23	H35	1.092025

Total SCF energy

	Value	Units
Total Energy	-1649.58732211	Eh
Nuclear Repulsion	2394.44202568	Eh
Electronic Energy	-4044.02934779	Eh
One Electron Energy	-7028.59858110	Eh
Two Electron Energy	2984.56923331	Eh
Potential Energy	-3293.61959739	Eh
Kinetic Energy	1644.03227528	Eh
Virial Ratio	2.00337892
Dispersion correction	-0.020432222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.80727	34.91845	-2.88882
y	-1.24368	1.79905	0.55537
z	-2.80349	1.90092	-0.90257
μ [Debye]			7.82129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.58732211	Eh
Final Single Point Energy	-1649.60775433
Nuclear Repulsion	2394.44202568	Eh
Dispersion correction	-0.020432222	Eh

Report data

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