flusulfamide_CONF18_gas

Title:	flusulfamide_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401686
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_CONF18_gas
Cl	-2.610759	3.586274	0.751956
Cl	0.383003	-1.783003	2.987195
S	-1.511368	-2.366060	-0.778224
F	-0.218501	3.568412	-1.141389
F	-0.417000	2.248042	-2.823306
F	-2.067458	3.494192	-2.243071
O	-0.987154	-2.400279	-2.122093
O	-2.632541	-3.168871	-0.355477
O	5.200036	0.198864	-0.362641
O	4.898588	0.415970	1.746225
N	-0.276144	-2.800497	0.271297
N	4.570865	0.032209	0.651282
C	-1.827552	-0.667933	-0.368550
C	-1.341080	0.336116	-1.186898
C	-1.570454	1.666142	-0.863904
C	0.916048	-2.081983	0.350114
C	-2.550342	-0.371487	0.776861
C	-2.290366	1.964202	0.291769
C	-2.776617	0.950005	1.105873
C	1.353738	-1.565664	1.574291
C	1.714918	-1.883121	-0.774663
C	-1.063936	2.755471	-1.772777
C	3.308032	-0.692728	0.543861
C	2.549353	-0.885327	1.684511
C	2.899156	-1.178254	-0.686340
H	-0.797568	0.079383	-2.084677
H	-0.639309	-3.147533	1.150524
H	-2.951284	-1.157033	1.402891
H	-3.339920	1.202708	1.992731
H	1.411718	-2.302299	-1.722000
H	2.874885	-0.503224	2.640765
H	3.507667	-1.031262	-1.566138

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	1.716258
Cl2	C20	1.727964
S3	O8	1.442307
S3	O7	1.442898
S3	C13	1.775230
S3	N11	1.678097
F4	C22	1.332023
F5	C22	1.334025
F6	C22	1.331894
O9	N12	1.204853
O10	N12	1.205643
N11	C16	1.394201
N11	H27	1.012602
N12	C23	1.460075
C13	C14	1.383641
C13	C17	1.386460
C14	C15	1.387770
C14	H26	1.080428
C15	C18	1.393805
C15	C22	1.506402
C16	C20	1.398845
C16	C21	1.393866
C17	H28	1.081550
C17	C19	1.380504
C18	C19	1.388453
C19	H29	1.080595
C20	C24	1.380037
C21	C25	1.380963
C21	H30	1.079392
C23	C24	1.383391
C23	C25	1.384308
C24	H31	1.079998
C25	H32	1.079786

Total SCF energy

	Value	Units
Total Energy	-2528.19985804	Eh
Nuclear Repulsion	2834.70937388	Eh
Electronic Energy	-5362.90923192	Eh
One Electron Energy	-9119.95139144	Eh
Two Electron Energy	3757.04215952	Eh
Potential Energy	-5049.86994496	Eh
Kinetic Energy	2521.67008692	Eh
Virial Ratio	2.00258946
Dispersion correction	-0.019197538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78339	-6.73560	-0.95222
y	-17.55771	17.21967	-0.33804
z	2.46008	-1.34797	1.11211
μ [Debye]			3.81928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19985804	Eh
Final Single Point Energy	-2528.21905558
Nuclear Repulsion	2834.70937388	Eh
Dispersion correction	-0.019197538	Eh

Report data

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