benthiavalicarb_CONF711_water

Title:	benthiavalicarb_CONF711_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399244
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_CONF711_water
S	1.387492	0.017360	-0.085015
F	6.270419	0.139856	-1.694232
O	-1.301793	-1.907289	-1.324684
O	-2.675728	2.939510	0.860309
O	-1.267609	2.207706	-0.747380
N	-3.067670	0.988181	-0.098362
N	-1.293950	-0.927732	0.701424
N	2.040704	-2.357080	0.694171
C	-4.128961	-0.878602	-1.312847
C	-2.834319	-0.099547	-1.014525
C	-1.738960	-1.058361	-0.555549
C	-0.288573	-1.799702	1.265043
C	-5.187929	0.039416	-1.910664
C	-4.671406	-1.636510	-0.105192
C	1.059403	-1.532372	0.655545
C	-0.234853	-1.604292	2.775212
C	-2.254371	2.063113	-0.048433
C	3.008121	-0.507642	-0.368368
C	3.169494	-1.811295	0.124997
C	-1.879005	4.118277	1.112831
C	4.043756	0.178688	-0.992197
C	4.408003	-2.439634	0.006945
C	-0.692900	3.774991	1.992482
C	-2.808953	5.116569	1.766471
C	5.245068	-0.484502	-1.093223
C	5.450494	-1.771725	-0.603861
H	-2.483395	0.312322	-1.965078
H	-3.856321	-1.612723	-2.075159
H	-0.542015	-2.841301	1.051351
H	-6.034568	-0.547856	-2.267349
H	-4.796749	0.604976	-2.757472
H	-5.575053	0.751714	-1.180227
H	-3.968150	-2.381904	0.268608
H	-5.583547	-2.167276	-0.380109
H	-4.928951	-0.974493	0.724887
H	-3.882982	0.968001	0.497239
H	-1.722464	-0.244335	1.308196
H	-1.203924	-1.832869	3.218746
H	0.032862	-0.578813	3.032882
H	0.502444	-2.272222	3.214903
H	-1.532199	4.522229	0.159131
H	3.924230	1.180174	-1.384292
H	4.549313	-3.440875	0.391521
H	-0.017410	3.062688	1.518943
H	-0.120874	4.679973	2.199089
H	-1.018830	3.360556	2.947804
H	-3.662789	5.347052	1.129059
H	-2.271282	6.046639	1.948651
H	-3.179075	4.751355	2.725800
H	6.420701	-2.239403	-0.704854

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	1.726949
S1	C15	1.748640
F2	C25	1.342527
O3	C11	1.226117
O4	C20	1.445001
O4	C17	1.330949
O5	C17	1.217840
N6	C17	1.348861
N6	H36	1.009892
N6	C10	1.441166
N7	C12	1.445262
N7	C11	1.339806
N7	H37	1.009370
N8	C19	1.376956
N8	C15	1.282414
C9	H28	1.092880
C9	C13	1.523665
C9	C10	1.540137
C9	C14	1.525484
C10	H27	1.093771
C10	C11	1.526366
C12	C16	1.523706
C12	H29	1.093081
C12	C15	1.503327
C13	H30	1.090372
C13	H32	1.091225
C13	H31	1.090855
C14	H33	1.090829
C14	H35	1.092532
C14	H34	1.090547
C16	H39	1.090721
C16	H40	1.087688
C16	H38	1.089986
C18	C21	1.390234
C18	C19	1.403197
C19	C22	1.393790
C20	C24	1.512824
C20	H41	1.092243
C20	C23	1.516073
C21	C25	1.375928
C21	H42	1.082127
C22	H43	1.081828
C22	C26	1.380570
C23	H45	1.090364
C23	H46	1.091158
C23	H44	1.089909
C24	H48	1.089637
C24	H47	1.090162
C24	H49	1.091185
C25	C26	1.392343
C26	H50	1.081769

Solvation input


CPCM Dielectric	-0.05491239Eh
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	-1588.57436258	Eh
Nuclear Repulsion	2608.47028112	Eh
Electronic Energy	-4197.04464370	Eh
One Electron Energy	-7361.37917136	Eh
Two Electron Energy	3164.33452766	Eh
Potential Energy	-3171.36622350	Eh
Kinetic Energy	1582.79186092	Eh
Virial Ratio	2.00365336
Dispersion correction	-0.026021748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.46552	41.86363	-2.60189
y	11.56936	-10.20275	1.36661
z	14.45735	-11.69399	2.76336
μ [Debye]			10.25375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57436258	Eh
Final Single Point Energy	-1588.60038433
CPCM Dielectric	-0.05491239	Eh
Nuclear Repulsion	2608.47028112	Eh
Dispersion correction	-0.026021748	Eh

Report data

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