benthiavalicarb_CONF22_gas

Title:	benthiavalicarb_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399492
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_CONF22_gas
S	0.969303	-0.291582	-0.584728
F	5.852318	1.331515	-0.599224
O	-2.354979	-2.307213	-1.711786
O	-1.232576	2.612889	-0.404222
O	-1.848426	1.174900	1.217314
N	-2.593725	0.960079	-0.926293
N	-1.516374	-1.547604	0.250340
N	1.984988	-2.293982	0.691995
C	-4.364371	-0.348942	0.304695
C	-3.316656	-0.297565	-0.819247
C	-2.355726	-1.494576	-0.813231
C	-0.458784	-2.518894	0.376324
C	-5.090692	-1.691076	0.267604
C	-5.354030	0.801420	0.164912
C	0.876660	-1.833796	0.252492
C	-0.561989	-3.312449	1.672161
C	-1.887112	1.551105	0.063819
C	2.672969	-0.289009	-0.304919
C	3.029108	-1.452200	0.397090
C	-0.340690	3.306190	0.486409
C	3.613592	0.670672	-0.658911
C	4.361983	-1.661332	0.744360
C	-1.103594	4.341908	1.289651
C	0.734863	3.919590	-0.386573
C	4.917015	0.427274	-0.288582
C	5.307505	-0.718256	0.399764
H	-3.863182	-0.392474	-1.760201
H	-3.869785	-0.255739	1.272767
H	-0.557864	-3.202254	-0.471378
H	-5.866646	-1.718725	1.032897
H	-4.423630	-2.532625	0.455320
H	-5.571852	-1.860525	-0.697665
H	-6.095070	0.763805	0.963853
H	-5.892662	0.745325	-0.784007
H	-4.867842	1.774484	0.217567
H	-2.443558	1.314051	-1.855816
H	-1.594174	-0.833605	0.964366
H	-1.507793	-3.851428	1.697753
H	-0.512977	-2.656579	2.541718
H	0.252228	-4.029475	1.748957
H	0.114907	2.580481	1.164224
H	3.351427	1.571543	-1.197019
H	4.639905	-2.557802	1.281015
H	-1.585188	5.070072	0.635237
H	-1.863117	3.878271	1.917214
H	-0.419054	4.882302	1.944160
H	0.319561	4.645480	-1.086855
H	1.261752	3.155746	-0.959097
H	1.467181	4.434270	0.234933
H	6.348699	-0.853973	0.658004

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	1.726493
S1	C15	1.757255
F2	C25	1.337513
O3	C11	1.211520
O4	C17	1.332241
O4	C20	1.438524
O5	C17	1.213910
N6	H36	1.005912
N6	C17	1.352381
N6	C10	1.454564
N7	C11	1.355916
N7	H37	1.012759
N7	C12	1.441448
N8	C19	1.373227
N8	C15	1.278016
C9	H28	1.091085
C9	C13	1.526513
C9	C10	1.537398
C9	C14	1.523908
C10	C11	1.535011
C10	H27	1.092288
C12	C16	1.523015
C12	C15	1.506023
C12	H29	1.093342
C13	H30	1.090203
C13	H31	1.090144
C13	H32	1.091775
C14	H35	1.089039
C14	H34	1.092574
C14	H33	1.090349
C16	H39	1.090274
C16	H40	1.087646
C16	H38	1.088898
C18	C21	1.389629
C18	C19	1.404516
C19	C22	1.393158
C20	C24	1.514982
C20	H41	1.092545
C20	C23	1.516553
C21	H42	1.081600
C21	C25	1.376698
C22	H43	1.081156
C22	C26	1.379185
C23	H44	1.091061
C23	H45	1.088885
C23	H46	1.090414
C24	H49	1.089704
C24	H47	1.090774
C24	H48	1.090346
C25	C26	1.392315
C26	H50	1.081292

Total SCF energy

	Value	Units
Total Energy	-1588.54811788	Eh
Nuclear Repulsion	2670.01173187	Eh
Electronic Energy	-4258.55984976	Eh
One Electron Energy	-7483.25265677	Eh
Two Electron Energy	3224.69280702	Eh
Potential Energy	-3171.42541970	Eh
Kinetic Energy	1582.87730181	Eh
Virial Ratio	2.00358260
Dispersion correction	-0.027884599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.68394	36.29536	-0.38858
y	8.10298	-7.05175	1.05123
z	9.66409	-9.28526	0.37883
μ [Debye]			3.00707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54811788	Eh
Final Single Point Energy	-1588.57600248
Nuclear Repulsion	2670.01173187	Eh
Dispersion correction	-0.027884599	Eh

Report data

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