flusulfamide_CONF7_gas

Title:	flusulfamide_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401671
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H7Cl2F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
flusulfamide_CONF7_gas
Cl	-2.872684	3.355554	0.633472
Cl	-0.087414	-0.511265	2.439456
S	-1.446742	-2.559681	-0.717559
F	-0.966660	3.445774	-1.750075
F	0.112663	3.173065	0.092571
F	0.654908	2.037676	-1.646834
O	-0.751036	-2.643598	-1.978221
O	-2.551358	-3.415533	-0.361398
O	5.222913	-0.078064	-0.712965
O	4.508056	1.227463	0.827448
N	-0.292897	-2.803181	0.489503
N	4.407151	0.270608	0.101960
C	-1.923097	-0.871914	-0.457875
C	-1.079365	0.136194	-0.898719
C	-1.339519	1.453725	-0.556359
C	0.886538	-2.046089	0.433501
C	-3.056986	-0.584591	0.282631
C	-2.481773	1.743383	0.190518
C	-3.341801	0.731973	0.591704
C	1.103043	-0.947429	1.271217
C	1.861864	-2.375159	-0.502548
C	-0.381131	2.538958	-0.971180
C	3.191533	-0.535138	0.217145
C	2.253626	-0.188595	1.173190
C	3.013366	-1.622089	-0.622086
H	-0.218847	-0.106356	-1.506434
H	-0.725630	-2.865256	1.404465
H	-3.718447	-1.374400	0.611573
H	-4.229893	0.979415	1.155586
H	1.706291	-3.235307	-1.136532
H	2.405729	0.662301	1.820790
H	3.763046	-1.885607	-1.352958

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.717008
Cl2	C20	1.724010
S3	O7	1.442331
S3	C13	1.772825
S3	O8	1.442051
S3	N11	1.687498
F4	C22	1.331104
F5	C22	1.333226
F6	C22	1.334604
O9	N12	1.204634
O10	N12	1.205025
N11	H27	1.014035
N11	C16	1.402637
N12	C23	1.462950
C13	C14	1.386546
C13	C17	1.384416
C14	H26	1.081036
C14	C15	1.385922
C15	C18	1.395160
C15	C22	1.506093
C16	C21	1.391307
C16	C20	1.398462
C17	H28	1.081449
C17	C19	1.382023
C18	C19	1.386921
C19	H29	1.080693
C20	C24	1.381767
C21	C25	1.381072
C21	H30	1.079812
C23	C25	1.384744
C23	C24	1.383396
C24	H31	1.080067
C25	H32	1.079646

Total SCF energy

	Value	Units
Total Energy	-2528.19659427	Eh
Nuclear Repulsion	2936.13200369	Eh
Electronic Energy	-5464.32859796	Eh
One Electron Energy	-9323.04297586	Eh
Two Electron Energy	3858.71437790	Eh
Potential Energy	-5049.87442871	Eh
Kinetic Energy	2521.67783444	Eh
Virial Ratio	2.00258509
Dispersion correction	-0.021815327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39317	-4.56645	-1.17328
y	-19.27611	18.88605	-0.39006
z	-0.13325	1.22830	1.09505
μ [Debye]			4.19810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19659427	Eh
Final Single Point Energy	-2528.2184096
Nuclear Repulsion	2936.13200369	Eh
Dispersion correction	-0.021815327	Eh

Report data

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