benthiavalicarb_CONF366_water

Title:	benthiavalicarb_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399270
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_CONF366_water
S	2.574636	-2.147022	-2.115822
F	7.082076	-1.649517	0.312716
O	-0.408836	0.532277	-1.220357
O	-3.697639	3.521275	-0.039586
O	-4.667263	1.558177	0.509976
N	-2.425157	1.732308	0.156602
N	-1.076816	-1.518494	-0.582198
N	1.626217	-1.851962	0.262834
C	-1.476471	0.274477	1.940056
C	-2.077069	0.383516	0.519713
C	-1.112934	-0.181125	-0.515650
C	-0.145627	-2.221883	-1.428999
C	-2.502257	0.678472	2.991372
C	-0.194743	1.083016	2.101896
C	1.271657	-2.036745	-0.954784
C	-0.494967	-3.705143	-1.465147
C	-3.677723	2.215924	0.234716
C	3.701154	-1.932310	-0.823908
C	2.996079	-1.780983	0.379132
C	-4.964207	4.216040	-0.022192
C	5.088822	-1.892665	-0.879523
C	3.701355	-1.576048	1.563310
C	-5.692977	4.015306	-1.335007
C	-4.643259	5.671134	0.239991
C	5.741385	-1.692024	0.315401
C	5.080426	-1.530960	1.529504
H	-2.988173	-0.217264	0.496537
H	-1.238379	-0.782274	2.096292
H	-0.223739	-1.825521	-2.444832
H	-2.755432	1.738230	2.925233
H	-2.100680	0.506754	3.990914
H	-3.423910	0.102002	2.902234
H	0.597376	0.760899	1.425778
H	0.187376	0.974221	3.117508
H	-0.365352	2.148604	1.936296
H	-1.673060	2.378674	-0.031771
H	-1.642042	-2.060738	0.055211
H	-0.429963	-4.148649	-0.471388
H	0.186761	-4.242166	-2.122516
H	-1.505575	-3.845124	-1.847388
H	-5.568182	3.829921	0.801569
H	5.638027	-2.010319	-1.804224
H	3.171368	-1.454152	2.498306
H	-5.103985	4.392175	-2.172680
H	-5.927649	2.967484	-1.520431
H	-6.635194	4.563429	-1.316315
H	-4.104747	5.799610	1.179145
H	-5.570434	6.239315	0.309791
H	-4.046722	6.103353	-0.565011
H	5.649630	-1.372906	2.435706

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	C15	1.748692
S1	C18	1.727480
F2	C25	1.341367
O3	C11	1.225279
O4	C17	1.334009
O4	C20	1.444713
O5	C17	1.219667
N6	C17	1.344956
N6	C10	1.439533
N6	H36	1.009417
N7	C11	1.339511
N7	C12	1.441853
N7	H37	1.009851
N8	C15	1.281582
N8	C19	1.376621
C9	C13	1.523389
C9	H28	1.094450
C9	C10	1.545957
C9	C14	1.524058
C10	C11	1.523270
C10	H27	1.091597
C12	C15	1.505938
C12	H29	1.093216
C12	C16	1.524272
C13	H31	1.090796
C13	H30	1.091586
C13	H32	1.090737
C14	H34	1.090559
C14	H35	1.091791
C14	H33	1.090113
C16	H39	1.088706
C16	H38	1.090174
C16	H40	1.089510
C18	C19	1.402618
C18	C21	1.389348
C19	C22	1.393445
C20	C24	1.512959
C20	H41	1.091996
C20	C23	1.514887
C21	C25	1.376204
C21	H42	1.081915
C22	H43	1.081648
C22	C26	1.380222
C23	H44	1.091164
C23	H46	1.090211
C23	H45	1.089671
C24	H47	1.090189
C24	H48	1.089658
C24	H49	1.091191
C25	C26	1.391709
C26	H50	1.081747

Solvation input


CPCM Dielectric	-0.04978926Eh
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	-1588.57327228	Eh
Nuclear Repulsion	2516.02247713	Eh
Electronic Energy	-4104.59574941	Eh
One Electron Energy	-7176.78423126	Eh
Two Electron Energy	3072.18848184	Eh
Potential Energy	-3171.37203058	Eh
Kinetic Energy	1582.79875830	Eh
Virial Ratio	2.00364829
Dispersion correction	-0.025215659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.17263	44.90848	-0.26415
y	21.66356	-22.84811	-1.18455
z	11.54980	-11.16373	0.38607
μ [Debye]			3.23716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57327228	Eh
Final Single Point Energy	-1588.59848794
CPCM Dielectric	-0.04978926	Eh
Nuclear Repulsion	2516.02247713	Eh
Dispersion correction	-0.025215659	Eh

Report data

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