benthiavalicarb_CONF23_gas

Title:	benthiavalicarb_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399488
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_CONF23_gas
S	0.891647	-0.352242	-0.613536
F	5.757163	1.255142	-1.071363
O	-2.200974	-2.347508	-1.651466
O	-1.160126	2.570145	-0.286585
O	-1.936892	1.148090	1.277803
N	-2.482209	0.925129	-0.924134
N	-1.549742	-1.575099	0.377078
N	1.985403	-2.228902	0.783146
C	-4.383990	-0.344214	0.142273
C	-3.229934	-0.322514	-0.873893
C	-2.283987	-1.527595	-0.763413
C	-0.468263	-2.507280	0.579669
C	-5.145145	-1.662097	0.023202
C	-5.319286	0.837232	-0.085506
C	0.853833	-1.818545	0.352293
C	-0.530712	-3.156836	1.955400
C	-1.864232	1.517157	0.122814
C	2.605954	-0.316542	-0.419201
C	3.005954	-1.408139	0.368652
C	-0.367138	3.273498	0.686395
C	3.520496	0.603445	-0.917598
C	4.356599	-1.576928	0.666464
C	-1.214076	4.310503	1.399239
C	0.792777	3.884087	-0.072608
C	4.844646	0.395617	-0.603279
C	5.276928	-0.671668	0.179833
H	-3.683274	-0.421552	-1.862723
H	-3.984400	-0.271869	1.155005
H	-0.568490	-3.279376	-0.188089
H	-4.523010	-2.526351	0.256060
H	-5.544499	-1.804525	-0.983167
H	-5.986791	-1.673994	0.716271
H	-4.817685	1.794548	0.046618
H	-6.149927	0.804434	0.620001
H	-5.743836	0.816626	-1.091925
H	-2.239349	1.266330	-1.838978
H	-1.671279	-0.835037	1.058684
H	-1.463213	-3.709597	2.059022
H	-0.481143	-2.410034	2.748448
H	0.301209	-3.843800	2.092206
H	0.016361	2.554042	1.413400
H	3.224195	1.442313	-1.532496
H	4.668730	-2.414980	1.273980
H	-1.629418	5.031777	0.693883
H	-2.031917	3.847112	1.948988
H	-0.603317	4.858626	2.117222
H	0.451386	4.596849	-0.824186
H	1.386797	3.116595	-0.569309
H	1.448719	4.413170	0.618136
H	6.330837	-0.781196	0.395211

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	1.725656
S1	C15	1.756218
F2	C25	1.338123
O3	C11	1.211522
O4	C17	1.331224
O4	C20	1.438828
O5	C17	1.214697
N6	C17	1.352218
N6	H36	1.006150
N6	C10	1.455414
N7	H37	1.013435
N7	C11	1.357237
N7	C12	1.442082
N8	C19	1.373674
N8	C15	1.278467
C9	H28	1.091115
C9	C10	1.537826
C9	C13	1.526549
C9	C14	1.523967
C10	C11	1.535982
C10	H27	1.092296
C12	C15	1.507977
C12	H29	1.093449
C12	C16	1.522649
C13	H31	1.092038
C13	H32	1.090346
C13	H30	1.090050
C14	H33	1.088813
C14	H35	1.092496
C14	H34	1.090312
C16	H40	1.087533
C16	H39	1.090457
C16	H38	1.088963
C18	C21	1.389663
C18	C19	1.404385
C19	C22	1.393350
C20	C24	1.514697
C20	H41	1.092348
C20	C23	1.516849
C21	C25	1.376722
C21	H42	1.081477
C22	H43	1.081126
C22	C26	1.379605
C23	H46	1.090397
C23	H44	1.090996
C23	H45	1.088953
C24	H48	1.090236
C24	H49	1.089640
C24	H47	1.090618
C25	C26	1.392562
C26	H50	1.081253

Total SCF energy

	Value	Units
Total Energy	-1588.54813525	Eh
Nuclear Repulsion	2677.93368707	Eh
Electronic Energy	-4266.48182232	Eh
One Electron Energy	-7499.12380195	Eh
Two Electron Energy	3232.64197963	Eh
Potential Energy	-3171.41493393	Eh
Kinetic Energy	1582.86679868	Eh
Virial Ratio	2.00358927
Dispersion correction	-0.027901508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.47961	36.08235	-0.39726
y	8.82966	-7.75113	1.07853
z	10.91030	-10.49060	0.41970
μ [Debye]			3.11013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54813525	Eh
Final Single Point Energy	-1588.57603676
Nuclear Repulsion	2677.93368707	Eh
Dispersion correction	-0.027901508	Eh

Report data

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