benthiavalicarb_CONF143_gas

Title:	benthiavalicarb_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399510
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_CONF143_gas
S	1.751348	-0.983492	-1.078296
F	6.576633	-2.095739	-2.484391
O	-1.940708	-2.031845	0.008260
O	-3.679312	2.767068	1.246194
O	-1.700871	2.565558	0.177371
N	-3.325538	0.989411	-0.010238
N	-0.622388	-0.231974	0.399846
N	2.691456	-1.418126	1.287562
C	-3.584289	-0.602496	-1.871227
C	-2.616910	0.109520	-0.916132
C	-1.711318	-0.850575	-0.127562
C	0.284250	-0.875736	1.318245
C	-4.107814	0.383907	-2.911843
C	-4.745491	-1.312274	-1.178605
C	1.620000	-1.103311	0.663855
C	0.428093	-0.084629	2.613129
C	-2.806717	2.147347	0.453349
C	3.417144	-1.418222	-0.938867
C	3.734926	-1.609812	0.415698
C	-3.281334	4.002941	1.865026
C	4.365263	-1.573845	-1.943621
C	5.033896	-1.968261	0.770297
C	-2.468672	3.725732	3.116101
C	-4.561655	4.757573	2.160694
C	5.634440	-1.930706	-1.548533
C	5.985016	-2.129300	-0.215384
H	-1.961540	0.740331	-1.524357
H	-2.994314	-1.364275	-2.387784
H	-0.134575	-1.860522	1.541534
H	-3.296289	0.838431	-3.482215
H	-4.678568	1.190027	-2.447556
H	-4.767368	-0.117322	-3.620951
H	-5.460027	-0.607017	-0.744594
H	-4.409471	-1.996404	-0.403083
H	-5.307462	-1.894749	-1.909111
H	-4.205761	0.679571	0.367088
H	-0.549791	0.772146	0.290995
H	0.802698	0.921562	2.420711
H	1.127217	-0.577794	3.284594
H	-0.538274	-0.005209	3.109775
H	-2.675527	4.573895	1.157560
H	4.131886	-1.429813	-2.989667
H	5.281039	-2.118115	1.812150
H	-2.191664	4.665537	3.594463
H	-3.043413	3.141299	3.836120
H	-1.547665	3.191267	2.886839
H	-5.135174	4.939776	1.252217
H	-4.326233	5.724077	2.605642
H	-5.193918	4.212136	2.862533
H	6.999863	-2.409395	0.031481

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	1.751199
S1	C18	1.727225
F2	C25	1.338205
O3	C11	1.210977
O4	C20	1.438305
O4	C17	1.331946
O5	C17	1.214067
N6	C17	1.350890
N6	H36	1.006563
N6	C10	1.448104
N7	C12	1.442178
N7	H37	1.012608
N7	C11	1.358895
N8	C15	1.279116
N8	C19	1.373215
C9	H28	1.093256
C9	C13	1.526418
C9	C10	1.534599
C9	C14	1.527056
C10	H27	1.094244
C10	C11	1.537440
C12	C15	1.504741
C12	C16	1.524226
C12	H29	1.093195
C13	H32	1.090448
C13	H30	1.091095
C13	H31	1.091399
C14	H34	1.087372
C14	H33	1.093762
C14	H35	1.090288
C16	H38	1.090768
C16	H39	1.087590
C16	H40	1.089417
C18	C21	1.390208
C18	C19	1.404471
C19	C22	1.393395
C20	C24	1.515292
C20	H41	1.092474
C20	C23	1.517384
C21	C25	1.376319
C21	H42	1.081398
C22	H43	1.081200
C22	C26	1.379177
C23	H45	1.091016
C23	H44	1.090320
C23	H46	1.089251
C24	H48	1.089740
C24	H49	1.090796
C24	H47	1.089703
C25	C26	1.392706
C26	H50	1.081346

Total SCF energy

	Value	Units
Total Energy	-1588.55047717	Eh
Nuclear Repulsion	2530.03511973	Eh
Electronic Energy	-4118.58559690	Eh
One Electron Energy	-7203.52360875	Eh
Two Electron Energy	3084.93801185	Eh
Potential Energy	-3171.40817360	Eh
Kinetic Energy	1582.85769643	Eh
Virial Ratio	2.00359652
Dispersion correction	-0.024498434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13999	46.91376	-1.22623
y	22.50315	-21.30639	1.19676
z	13.36521	-12.90349	0.46172
μ [Debye]			4.51058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55047717	Eh
Final Single Point Energy	-1588.57497561
Nuclear Repulsion	2530.03511973	Eh
Dispersion correction	-0.024498434	Eh

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