benthiavalicarb_CONF457_gas

Title:	benthiavalicarb_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399453
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_CONF457_gas
S	2.493777	-2.820484	-0.312008
F	6.738645	0.047220	0.168912
O	-2.905117	-2.437914	-1.141588
O	-1.921963	2.815892	0.872809
O	-2.164458	2.375012	-1.329675
N	-2.761422	0.867701	0.271571
N	-1.244754	-1.320400	-0.102199
N	1.319602	-0.573383	0.143333
C	-4.788496	-0.439313	-0.302954
C	-3.313474	-0.134071	-0.606116
C	-2.476266	-1.418451	-0.638471
C	-0.295140	-2.399316	-0.179248
C	-5.650774	0.798634	-0.517353
C	-4.992589	-1.016190	1.094878
C	1.082740	-1.808717	-0.095955
C	-0.516985	-3.443416	0.917081
C	-2.274828	2.057992	-0.172432
C	3.487315	-1.428618	-0.058189
C	2.668724	-0.312837	0.170076
C	-1.254382	4.057542	0.606433
C	4.873188	-1.336363	-0.064380
C	3.253258	0.931387	0.393410
C	0.218563	3.810867	0.330206
C	-1.475152	4.926837	1.827805
C	5.409209	-0.088404	0.164045
C	4.628142	1.041869	0.390674
H	-3.255445	0.275113	-1.619221
H	-5.091318	-1.200495	-1.024697
H	-0.402873	-2.894530	-1.150486
H	-6.706666	0.555890	-0.393652
H	-5.521314	1.211303	-1.518634
H	-5.412197	1.587917	0.197744
H	-4.402926	-1.918525	1.258031
H	-6.038703	-1.284763	1.244706
H	-4.744435	-0.296517	1.879940
H	-2.876239	0.754084	1.265577
H	-0.903120	-0.424490	0.210376
H	0.189462	-4.269576	0.829372
H	-1.521196	-3.853279	0.830444
H	-0.400418	-2.996679	1.904258
H	-1.712209	4.528637	-0.266833
H	5.513034	-2.190161	-0.239950
H	2.625741	1.795744	0.562487
H	0.361651	3.175984	-0.543444
H	0.724645	4.757240	0.136928
H	0.700912	3.341872	1.190219
H	-2.536485	5.091729	2.012410
H	-1.007589	5.900113	1.679819
H	-1.037252	4.477735	2.720351
H	5.109493	1.995156	0.560147

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	1.728824
S1	C15	1.749679
F2	C25	1.336345
O3	C11	1.215049
O4	C20	1.434683
O4	C17	1.338452
O5	C17	1.204946
N6	H36	1.007045
N6	C17	1.360406
N6	C10	1.441750
N7	C11	1.346783
N7	C12	1.439362
N7	H37	1.008500
N8	C19	1.374311
N8	C15	1.280395
C9	C10	1.536480
C9	H28	1.091793
C9	C14	1.525901
C9	C13	1.523812
C10	H27	1.094158
C10	C11	1.533491
C12	C15	1.501432
C12	H29	1.095512
C12	C16	1.530130
C13	H30	1.090474
C13	H31	1.090697
C13	H32	1.091444
C14	H35	1.093541
C14	H34	1.090383
C14	H33	1.090197
C16	H40	1.089807
C16	H38	1.090551
C16	H39	1.088087
C18	C19	1.402556
C18	C21	1.388954
C19	C22	1.392714
C20	C24	1.515309
C20	H41	1.092762
C20	C23	1.518788
C21	H42	1.081295
C21	C25	1.377279
C22	C26	1.379319
C22	H43	1.081424
C23	H45	1.090457
C23	H44	1.089410
C23	H46	1.091897
C24	H49	1.090911
C24	H47	1.089815
C24	H48	1.089854
C25	C26	1.392459
C26	H50	1.081284

Total SCF energy

	Value	Units
Total Energy	-1588.55123739	Eh
Nuclear Repulsion	2564.33923289	Eh
Electronic Energy	-4152.89047027	Eh
One Electron Energy	-7271.78388141	Eh
Two Electron Energy	3118.89341113	Eh
Potential Energy	-3171.41564852	Eh
Kinetic Energy	1582.86441114	Eh
Virial Ratio	2.00359274
Dispersion correction	-0.025473810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.56813	42.95071	0.38258
y	16.84301	-16.41972	0.42329
z	9.52893	-8.22707	1.30187
μ [Debye]			3.61293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55123739	Eh
Final Single Point Energy	-1588.5767112
Nuclear Repulsion	2564.33923289	Eh
Dispersion correction	-0.025473810	Eh

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