flusulfamide_CONF23_water

Title:	flusulfamide_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401629
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_CONF23_water
Cl	-1.509066	3.727504	-2.146281
Cl	1.112447	-0.882001	3.137877
S	-1.344175	-2.230237	-0.309513
F	-4.045109	3.180351	-0.567211
F	-3.774351	2.026451	1.221690
F	-2.425026	3.633377	0.773829
O	-0.948787	-3.062443	-1.426024
O	-2.546208	-2.534008	0.439174
O	5.822073	-1.215528	-0.864857
O	5.854433	-0.436809	1.121885
N	-0.135414	-2.265212	0.838782
N	5.285933	-0.952054	0.186694
C	-1.408927	-0.547953	-0.854460
C	-2.185209	0.347364	-0.134326
C	-2.242913	1.674239	-0.524894
C	1.194105	-1.918146	0.630288
C	-0.683303	-0.145159	-1.963897
C	-1.496655	2.086047	-1.630995
C	-0.724538	1.184839	-2.344922
C	1.907723	-1.281976	1.657175
C	1.876297	-2.219036	-0.549176
C	-3.122646	2.633196	0.229347
C	3.881975	-1.275119	0.334150
C	3.242366	-0.967027	1.523579
C	3.207640	-1.893308	-0.704883
H	-2.751837	0.010160	0.721930
H	-0.504888	-2.082394	1.767552
H	-0.092643	-0.840990	-2.543467
H	-0.159354	1.513393	-3.205794
H	1.380759	-2.736372	-1.355271
H	3.764294	-0.483255	2.336656
H	3.704132	-2.146986	-1.629770

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	1.720481
Cl2	C20	1.727693
S3	O7	1.447583
S3	C13	1.769531
S3	O8	1.448341
S3	N11	1.667605
F4	C22	1.335972
F5	C22	1.333268
F6	C22	1.335476
O9	N12	1.209390
O10	N12	1.209649
N11	C16	1.389800
N11	H27	1.016143
N12	C23	1.448176
C13	C14	1.386650
C13	C17	1.385505
C14	H26	1.080717
C14	C15	1.384366
C15	C22	1.504130
C15	C18	1.396405
C16	C21	1.395370
C16	C20	1.403018
C17	C19	1.384115
C17	H28	1.081185
C18	C19	1.384930
C19	H29	1.080963
C20	C24	1.377793
C21	C25	1.379427
C21	H30	1.078417
C23	C24	1.385194
C23	C25	1.384368
C24	H31	1.080527
C25	H32	1.079941

Solvation input


CPCM Dielectric	-0.03537412Eh
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	-2528.21319656	Eh
Nuclear Repulsion	2771.38015985	Eh
Electronic Energy	-5299.59335640	Eh
One Electron Energy	-8992.07219105	Eh
Two Electron Energy	3692.47883464	Eh
Potential Energy	-5049.80299134	Eh
Kinetic Energy	2521.58979478	Eh
Virial Ratio	2.00262668
Dispersion correction	-0.018115030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22820	-15.47571	-0.24751
y	-18.42281	18.74037	0.31756
z	-6.31448	5.94336	-0.37112
μ [Debye]			1.39181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21319656	Eh
Final Single Point Energy	-2528.23131159
CPCM Dielectric	-0.03537412	Eh
Nuclear Repulsion	2771.38015985	Eh
Dispersion correction	-0.018115030	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License