flusulfamide_CONF26_water

Title:	flusulfamide_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401626
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_CONF26_water
Cl	-1.656199	3.767377	-2.026147
Cl	1.264197	-0.906963	3.085738
S	-1.311948	-2.213645	-0.301116
F	-3.842125	1.948468	1.334603
F	-2.520435	3.587543	0.916022
F	-4.148665	3.144763	-0.418649
O	-0.941282	-3.018331	-1.446196
O	-2.480719	-2.551742	0.484947
O	5.950576	-0.478782	0.943310
O	5.849945	-1.207527	-1.060391
N	-0.063314	-2.243909	0.803757
N	5.348904	-0.965695	0.013464
C	-1.429971	-0.525141	-0.813310
C	-2.222494	0.335207	-0.068922
C	-2.319196	1.667238	-0.433960
C	1.260855	-1.901089	0.558683
C	-0.726930	-0.083762	-1.922664
C	-1.595407	2.118183	-1.539797
C	-0.807536	1.251058	-2.278611
C	2.010983	-1.289342	1.575118
C	1.905365	-2.183869	-0.646355
C	-3.208827	2.591100	0.352446
C	3.946410	-1.276950	0.195315
C	3.344499	-0.985212	1.408360
C	3.234884	-1.867479	-0.835032
H	-2.769672	-0.032935	0.787346
H	-0.401937	-2.077895	1.747302
H	-0.123692	-0.753322	-2.520158
H	-0.261194	1.610150	-3.139393
H	1.381828	-2.679712	-1.448053
H	3.894458	-0.521329	2.214586
H	3.700645	-2.106881	-1.779459

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	1.720486
Cl2	C20	1.727969
S3	O7	1.447799
S3	C13	1.768422
S3	O8	1.448527
S3	N11	1.667557
F4	C22	1.333670
F5	C22	1.335814
F6	C22	1.335824
O9	N12	1.209838
O10	N12	1.209417
N11	C16	1.389608
N11	H27	1.016122
N12	C23	1.448081
C13	C14	1.386508
C13	C17	1.385550
C14	H26	1.080799
C14	C15	1.384525
C15	C18	1.396459
C15	C22	1.504460
C16	C21	1.395519
C16	C20	1.403591
C17	C19	1.383814
C17	H28	1.081298
C18	C19	1.385097
C19	H29	1.080917
C20	C24	1.377885
C21	C25	1.379610
C21	H30	1.078272
C23	C24	1.385239
C23	C25	1.384416
C24	H31	1.080575
C25	H32	1.079902

Solvation input


CPCM Dielectric	-0.03531911Eh
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	-2528.21308035	Eh
Nuclear Repulsion	2765.79422237	Eh
Electronic Energy	-5294.00730272	Eh
One Electron Energy	-8980.90479578	Eh
Two Electron Energy	3686.89749305	Eh
Potential Energy	-5049.79439885	Eh
Kinetic Energy	2521.58131850	Eh
Virial Ratio	2.00263000
Dispersion correction	-0.018027242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.54521	-15.81902	-0.27381
y	-18.10460	18.46821	0.36362
z	-7.00241	6.64388	-0.35853
μ [Debye]			1.47278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21308035	Eh
Final Single Point Energy	-2528.23110759
CPCM Dielectric	-0.03531911	Eh
Nuclear Repulsion	2765.79422237	Eh
Dispersion correction	-0.018027242	Eh

Report data

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