benthiavalicarb_CONF576_water

Title:	benthiavalicarb_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399259
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_CONF576_water
S	2.268116	-2.611334	-0.378603
F	6.392086	0.463602	-0.335656
O	-2.572227	-2.040738	-1.780074
O	-1.499860	2.569641	0.765206
O	-1.373082	1.773636	-1.346722
N	-2.903384	0.986133	0.128319
N	-1.535888	-1.375892	0.119761
N	1.048044	-0.443698	0.293647
C	-4.805142	-0.510283	-0.338842
C	-3.392846	-0.052331	-0.742647
C	-2.448864	-1.250152	-0.850067
C	-0.493269	-2.368366	0.141916
C	-5.786288	0.653107	-0.409256
C	-4.858642	-1.193774	1.023337
C	0.845833	-1.685495	0.045772
C	-0.569229	-3.223628	1.405297
C	-1.878902	1.783325	-0.238566
C	3.216361	-1.177216	-0.202484
C	2.377768	-0.113957	0.162546
C	-0.415203	3.501337	0.556260
C	4.584718	-1.014596	-0.379846
C	2.924129	1.153128	0.358561
C	0.242548	3.694250	1.904880
C	-0.954811	4.792003	-0.023317
C	5.077459	0.254593	-0.175545
C	4.281077	1.336276	0.188583
H	-3.465293	0.349185	-1.756455
H	-5.100392	-1.242248	-1.094697
H	-0.623637	-3.012822	-0.728506
H	-6.809428	0.290536	-0.305527
H	-5.715673	1.178759	-1.362878
H	-5.617147	1.379729	0.387088
H	-5.884470	-1.485702	1.250497
H	-4.530727	-0.538894	1.833845
H	-4.252698	-2.099735	1.060070
H	-3.247234	1.042475	1.076335
H	-1.504828	-0.673158	0.843471
H	-0.468648	-2.606794	2.298677
H	0.219686	-3.975119	1.420035
H	-1.525829	-3.742598	1.444778
H	0.306563	3.058253	-0.133278
H	5.236598	-1.830383	-0.662916
H	2.289736	1.982590	0.641748
H	1.084138	4.379087	1.803690
H	-0.449297	4.121284	2.632929
H	0.625849	2.753108	2.300302
H	-0.137697	5.498689	-0.169576
H	-1.679832	5.253162	0.649246
H	-1.431311	4.634832	-0.991132
H	4.729436	2.309767	0.335325

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	1.749332
S1	C18	1.728260
F2	C25	1.340733
O3	C11	1.226849
O4	C17	1.330235
O4	C20	1.445059
O5	C17	1.218178
N6	H36	1.010021
N6	C17	1.348956
N6	C10	1.441028
N7	H37	1.009235
N7	C11	1.337872
N7	C12	1.439635
N8	C19	1.376257
N8	C15	1.282338
C9	C10	1.538622
C9	H28	1.092823
C9	C14	1.524977
C9	C13	1.523510
C10	C11	1.528861
C10	H27	1.092827
C12	H29	1.090850
C12	C16	1.527539
C12	C15	1.506237
C13	H30	1.090428
C13	H31	1.091188
C13	H32	1.091216
C14	H34	1.092392
C14	H33	1.090480
C14	H35	1.090542
C16	H39	1.089653
C16	H38	1.090288
C16	H40	1.089023
C18	C21	1.389354
C18	C19	1.402499
C19	C22	1.393713
C20	C23	1.512821
C20	H41	1.092123
C20	C24	1.514234
C21	C25	1.376726
C21	H42	1.081936
C22	C26	1.379762
C22	H43	1.081969
C23	H46	1.090425
C23	H45	1.091358
C23	H44	1.089732
C24	H48	1.091176
C24	H49	1.090147
C24	H47	1.090171
C25	C26	1.391708
C26	H50	1.081778

Solvation input


CPCM Dielectric	-0.05407302Eh
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	-1588.57140429	Eh
Nuclear Repulsion	2622.93020894	Eh
Electronic Energy	-4211.50161323	Eh
One Electron Energy	-7389.95627131	Eh
Two Electron Energy	3178.45465808	Eh
Potential Energy	-3171.37218354	Eh
Kinetic Energy	1582.80077925	Eh
Virial Ratio	2.00364583
Dispersion correction	-0.027178457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.50137	41.13312	-0.36825
y	14.37731	-13.90434	0.47298
z	12.65254	-9.49881	3.15373
μ [Debye]			8.15966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57140429	Eh
Final Single Point Energy	-1588.59858275
CPCM Dielectric	-0.05407302	Eh
Nuclear Repulsion	2622.93020894	Eh
Dispersion correction	-0.027178457	Eh

Report data

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