flusulfamide_CONF6_gas

Title:	flusulfamide_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401672
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_CONF6_gas
Cl	-2.673402	3.360113	-1.433119
Cl	0.654065	-1.695563	-2.629720
S	-1.629274	-2.367752	0.815908
F	-0.240541	2.429379	2.117068
F	-0.130914	3.465739	0.240314
F	-1.870303	3.680858	1.495071
O	-2.654479	-3.256935	0.326142
O	-1.278085	-2.257918	2.211201
O	5.069145	0.242247	1.256795
O	4.968677	0.543354	-0.861558
N	-0.248665	-2.832423	-0.022497
N	4.544845	0.109067	0.180227
C	-1.956175	-0.731262	0.214049
C	-1.389071	0.355786	0.859270
C	-1.590001	1.636560	0.366515
C	0.927497	-2.082822	0.035833
C	-2.743245	-0.564207	-0.914073
C	-2.378525	1.803930	-0.771882
C	-2.955653	0.710606	-1.402120
C	1.471187	-1.511594	-1.119516
C	1.603662	-1.910899	1.241973
C	-0.956208	2.815026	1.059498
C	3.291435	-0.640628	0.134687
C	2.655758	-0.803250	-1.083071
C	2.774175	-1.180334	1.300154
H	-0.800704	0.203876	1.752800
H	-0.484978	-3.197468	-0.937661
H	-3.203313	-1.412920	-1.401720
H	-3.573545	0.863539	-2.275481
H	1.211778	-2.369996	2.137205
H	3.066450	-0.377560	-1.986781
H	3.287887	-1.054973	2.241578

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	1.716360
Cl2	C20	1.726919
S3	N11	1.680751
S3	O7	1.442762
S3	O8	1.442997
S3	C13	1.774034
F4	C22	1.333925
F5	C22	1.332516
F6	C22	1.332276
O9	N12	1.204834
O10	N12	1.205635
N11	C16	1.395945
N11	H27	1.013226
N12	C23	1.461216
C13	C14	1.385493
C13	C17	1.385657
C14	C15	1.386926
C14	H26	1.080578
C15	C18	1.394894
C15	C22	1.506885
C16	C21	1.393388
C16	C20	1.398832
C17	H28	1.081562
C17	C19	1.381469
C18	C19	1.387672
C19	H29	1.080712
C20	C24	1.380684
C21	C25	1.381018
C21	H30	1.079715
C23	C24	1.383281
C23	C25	1.384613
C24	H31	1.080079
C25	H32	1.079766

Total SCF energy

	Value	Units
Total Energy	-2528.19978882	Eh
Nuclear Repulsion	2859.13105452	Eh
Electronic Energy	-5387.33084334	Eh
One Electron Energy	-9168.88740353	Eh
Two Electron Energy	3781.55656019	Eh
Potential Energy	-5049.85824282	Eh
Kinetic Energy	2521.65845400	Eh
Virial Ratio	2.00259406
Dispersion correction	-0.019658131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54902	-5.46887	-0.91985
y	-18.06555	17.58377	-0.48178
z	1.45505	-2.61591	-1.16086
μ [Debye]			3.95887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19978882	Eh
Final Single Point Energy	-2528.21944695
Nuclear Repulsion	2859.13105452	Eh
Dispersion correction	-0.019658131	Eh

Report data

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