flusulfamide_CONF30_water

Title:	flusulfamide_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401621
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_CONF30_water
Cl	-1.284101	3.449649	-2.273670
Cl	0.683007	-0.630825	2.975567
S	-1.580502	-2.434160	-0.237172
F	-3.321556	3.330504	0.030450
F	-2.635998	2.196355	1.717682
F	-1.295287	3.548875	0.728275
O	-1.266241	-3.325262	-1.334581
O	-2.794256	-2.628547	0.529759
O	5.247400	-0.607159	-1.200573
O	5.288085	0.227585	0.763300
N	-0.355629	-2.507429	0.899315
N	4.750690	-0.403305	-0.117313
C	-1.503100	-0.770482	-0.832723
C	-1.905028	0.244146	0.023399
C	-1.836346	1.559878	-0.399085
C	0.911430	-1.986971	0.637445
C	-1.022790	-0.501403	-2.102044
C	-1.365952	1.834525	-1.685945
C	-0.957652	0.814878	-2.528046
C	1.519669	-1.107558	1.542096
C	1.606271	-2.328899	-0.521522
C	-2.273658	2.663160	0.522870
C	3.431067	-0.947170	0.139387
C	2.780239	-0.598022	1.311706
C	2.853349	-1.800981	-0.784763
H	-2.273128	0.010560	1.013354
H	-0.713187	-2.371983	1.842645
H	-0.704101	-1.290419	-2.768760
H	-0.589265	1.041031	-3.518848
H	1.182518	-3.031051	-1.223892
H	3.228864	0.075534	2.028174
H	3.364260	-2.084266	-1.693352

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	1.720682
Cl2	C20	1.726881
S3	O7	1.448147
S3	C13	1.768756
S3	O8	1.448851
S3	N11	1.672509
F4	C22	1.336382
F5	C22	1.332956
F6	C22	1.335624
O9	N12	1.209020
O10	N12	1.209254
N11	C16	1.394593
N11	H27	1.017873
N12	C23	1.450203
C13	C14	1.387069
C13	C17	1.383574
C14	H26	1.081698
C14	C15	1.383604
C15	C18	1.397394
C15	C22	1.502822
C16	C21	1.393888
C16	C20	1.400612
C17	H28	1.081027
C17	C19	1.385033
C18	C19	1.384024
C19	H29	1.080992
C20	C24	1.379037
C21	C25	1.379564
C21	H30	1.079772
C23	C24	1.385573
C23	C25	1.384487
C24	H31	1.080865
C25	H32	1.080192

Solvation input


CPCM Dielectric	-0.03558294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2528.21232743	Eh
Nuclear Repulsion	2842.66274276	Eh
Electronic Energy	-5370.87507020	Eh
One Electron Energy	-9134.72994647	Eh
Two Electron Energy	3763.85487627	Eh
Potential Energy	-5049.80735516	Eh
Kinetic Energy	2521.59502772	Eh
Virial Ratio	2.00262425
Dispersion correction	-0.019526473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01153	-11.19736	-0.18583
y	-19.43510	19.29419	-0.14091
z	-7.28319	6.90995	-0.37325
μ [Debye]			1.11869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21232743	Eh
Final Single Point Energy	-2528.23185391
CPCM Dielectric	-0.03558294	Eh
Nuclear Repulsion	2842.66274276	Eh
Dispersion correction	-0.019526473	Eh

Report data

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