sulfentrazone_CONF2_water

Title:	sulfentrazone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362438
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10Cl2F2N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
sulfentrazone_CONF2_water
Cl	-0.938030	3.075573	-0.833417
Cl	4.224333	1.980803	0.014555
S	3.323525	-2.399345	0.086836
F	-5.075295	-1.286558	1.376499
F	-5.668221	0.077934	-0.190174
O	-2.400148	1.462743	1.524353
O	4.686864	-2.834762	0.332867
O	2.229929	-3.091704	0.747378
N	-1.379511	0.184788	-0.129423
N	-3.457271	-0.179825	0.231285
N	-1.740212	-0.844412	-0.954886
N	3.306525	-0.799273	0.565505
C	-0.050579	0.630239	-0.075551
C	-2.403454	0.615072	0.656750
C	-2.986789	-1.052408	-0.733366
C	2.284256	0.101253	0.262395
C	0.946094	-0.274313	0.251486
C	0.272525	1.951411	-0.357289
C	2.583329	1.441897	-0.004381
C	1.593218	2.360298	-0.296288
C	-4.758056	-0.112849	0.788015
C	-3.801663	-2.072618	-1.423521
C	3.010234	-2.375943	-1.657358
H	0.656973	-1.284418	0.502994
H	4.243257	-0.411159	0.615397
H	1.855554	3.387968	-0.506431
H	-4.819599	0.694170	1.515460
H	-4.610395	-1.616120	-1.992777
H	-4.238942	-2.778194	-0.718156
H	-3.168117	-2.625279	-2.112096
H	2.025249	-1.959717	-1.859883
H	3.780251	-1.787652	-2.151462
H	3.044821	-3.406595	-2.009116

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	1.719268
Cl2	C19	1.727331
S3	N12	1.670223
S3	O8	1.453144
S3	O7	1.452175
S3	C23	1.772262
F4	C21	1.350758
F5	C21	1.349686
O6	C14	1.212968
N9	C13	1.402636
N9	C14	1.360761
N9	N11	1.367753
N10	C21	1.416501
N10	C15	1.383223
N10	C14	1.386871
N11	C15	1.283077
N12	C16	1.395656
N12	H25	1.015179
C13	C18	1.388981
C13	C17	1.385108
C15	C22	1.476876
C16	C17	1.389909
C16	C19	1.399264
C17	H24	1.080351
C18	C20	1.383886
C19	C20	1.381662
C20	H26	1.081243
C21	H27	1.088229
C22	H30	1.086715
C22	H28	1.089261
C22	H29	1.089307
C23	H33	1.089575
C23	H31	1.088327
C23	H32	1.087728

Solvation input


CPCM Dielectric	-0.04555130Eh
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	-2388.34102056	Eh
Nuclear Repulsion	2514.14216235	Eh
Electronic Energy	-4902.48318291	Eh
One Electron Energy	-8287.11501245	Eh
Two Electron Energy	3384.63182954	Eh
Potential Energy	-4770.34804135	Eh
Kinetic Energy	2382.00702079	Eh
Virial Ratio	2.00265910
Dispersion correction	-0.018414337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28557	-4.76656	-0.48099
y	-16.57549	16.79534	0.21984
z	-8.06787	5.56036	-2.50751
μ [Debye]			6.51379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.34102056	Eh
Final Single Point Energy	-2388.3594349
CPCM Dielectric	-0.0455513	Eh
Nuclear Repulsion	2514.14216235	Eh
Dispersion correction	-0.018414337	Eh

Report data

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