benthiavalicarb_CONF103_water

Title:	benthiavalicarb_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF103_water
S	0.981477	-0.009266	-0.926856
F	5.593529	1.143009	1.040739
O	-1.139859	-1.725937	1.041994
O	-1.432635	2.903311	0.191859
O	-2.341796	1.689848	-1.482266
N	-2.405908	0.980731	0.675765
N	-1.586964	-1.538391	-1.157444
N	1.847048	-2.430333	-0.696314
C	-3.851253	-0.799747	1.576048
C	-2.988513	-0.318207	0.408202
C	-1.834234	-1.283146	0.134834
C	-0.452683	-2.325705	-1.605321
C	-4.463026	-2.156820	1.244015
C	-4.946161	0.206961	1.905512
C	0.820199	-1.751427	-1.049551
C	-0.600062	-3.815714	-1.336017
C	-2.072196	1.844201	-0.303507
C	2.579099	-0.236672	-0.311877
C	2.865983	-1.609414	-0.266202
C	-1.063635	3.978642	-0.701450
C	3.487170	0.722678	0.119637
C	4.103384	-2.034403	0.212085
C	0.208208	3.640172	-1.453041
C	-0.903280	5.207219	0.167340
C	4.691542	0.254449	0.595390
C	5.019955	-1.096780	0.645175
H	-3.627389	-0.233756	-0.473896
H	-3.207755	-0.912162	2.454713
H	-0.413751	-2.181137	-2.688237
H	-5.113957	-2.089118	0.369725
H	-5.067933	-2.513232	2.078246
H	-3.712693	-2.922777	1.043271
H	-5.574253	-0.172773	2.712269
H	-5.589903	0.387194	1.041765
H	-4.546376	1.166237	2.232677
H	-2.077969	1.160487	1.614404
H	-2.187306	-1.133171	-1.858635
H	-0.603919	-4.046814	-0.272993
H	0.212290	-4.368900	-1.803138
H	-1.533563	-4.169394	-1.771108
H	-1.879752	4.144673	-1.408273
H	3.267311	1.782096	0.094940
H	4.339016	-3.089432	0.248916
H	0.491392	4.486642	-2.079213
H	1.033320	3.444093	-0.765449
H	0.087144	2.777816	-2.107037
H	-1.820754	5.436881	0.709736
H	-0.666876	6.065812	-0.460486
H	-0.092922	5.087716	0.888228
H	5.984682	-1.403320	1.026594

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.726936
S1	C15	1.753907
F2	C25	1.342183
O3	C11	1.225218
O4	C20	1.445856
O4	C17	1.332719
O5	C17	1.219009
N6	C17	1.347560
N6	H36	1.010396
N6	C10	1.448537
N7	C11	1.340252
N7	H37	1.008108
N7	C12	1.451568
N8	C15	1.280667
N8	C19	1.377364
C9	H28	1.094888
C9	C13	1.525175
C9	C10	1.529727
C9	C14	1.523427
C10	H27	1.092425
C10	C11	1.529117
C12	H29	1.093217
C12	C16	1.521306
C12	C15	1.502965
C13	H31	1.090359
C13	H32	1.090866
C13	H30	1.092098
C14	H35	1.089530
C14	H34	1.092221
C14	H33	1.090667
C16	H38	1.087861
C16	H39	1.088179
C16	H40	1.088953
C18	C21	1.389658
C18	C19	1.403143
C19	C22	1.393031
C20	C24	1.513245
C20	H41	1.092342
C20	C23	1.515597
C21	C25	1.376986
C21	H42	1.082273
C22	H43	1.081649
C22	C26	1.380872
C23	H44	1.090319
C23	H46	1.089048
C23	H45	1.091806
C24	H48	1.089603
C24	H49	1.091165
C24	H47	1.090274
C25	C26	1.391457
C26	H50	1.081733

Solvation input


CPCM Dielectric	-0.04868572Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1588.57039768	Eh
Nuclear Repulsion	2663.13407666	Eh
Electronic Energy	-4251.70447435	Eh
One Electron Energy	-7471.26611041	Eh
Two Electron Energy	3219.56163606	Eh
Potential Energy	-3171.37456829	Eh
Kinetic Energy	1582.80417061	Eh
Virial Ratio	2.00364305
Dispersion correction	-0.027200756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.81034	34.46050	-1.34984
y	4.50294	-3.75093	0.75201
z	1.51786	-2.33347	-0.81561
μ [Debye]			4.44111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57039768	Eh
Final Single Point Energy	-1588.59759844
CPCM Dielectric	-0.04868572	Eh
Nuclear Repulsion	2663.13407666	Eh
Dispersion correction	-0.027200756	Eh

Report data

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