benthiavalicarb_CONF599_gas

Title:	benthiavalicarb_CONF599_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399437
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_CONF599_gas
S	2.381217	-0.418025	-0.499217
F	7.421957	-0.969106	-1.377295
O	-1.726085	-0.807878	-0.976129
O	-5.410736	1.661020	-0.141240
O	-4.140349	2.450209	1.553355
N	-3.261664	1.155184	-0.087995
N	-0.292133	-0.688011	0.765064
N	2.631599	-2.788957	0.491856
C	-1.094588	2.324747	0.133432
C	-1.946229	1.082122	0.488373
C	-1.324953	-0.229712	0.011481
C	0.301849	-1.992383	0.570541
C	-0.733585	2.377842	-1.344786
C	0.138336	2.478358	1.017305
C	1.770194	-1.869671	0.272711
C	0.043591	-2.915716	1.754212
C	-4.265351	1.814511	0.532426
C	3.948290	-1.145063	-0.531416
C	3.878480	-2.421412	0.049217
C	-6.589416	2.289324	0.383904
C	5.140044	-0.625927	-1.022342
C	5.031214	-3.199320	0.135749
C	-7.765893	1.505741	-0.164280
C	-6.637655	3.753808	-0.012684
C	6.254098	-1.428046	-0.916278
C	6.221365	-2.700061	-0.349944
H	-2.046851	1.052565	1.579408
H	-1.751797	3.168760	0.359462
H	-0.174213	-2.412177	-0.319673
H	-0.279553	3.338469	-1.589822
H	-1.611833	2.260229	-1.979218
H	-0.016473	1.601213	-1.618533
H	0.911156	1.741876	0.794967
H	-0.114606	2.407859	2.077960
H	0.588124	3.459565	0.864499
H	-3.454080	0.572983	-0.888244
H	-0.088068	-0.214969	1.630998
H	0.474315	-2.514603	2.672491
H	0.488788	-3.892807	1.582384
H	-1.028658	-3.041018	1.897422
H	-6.577216	2.212458	1.474102
H	5.205010	0.355917	-1.470512
H	4.980615	-4.184088	0.579244
H	-7.716094	0.456933	0.127099
H	-8.697853	1.916035	0.224144
H	-7.806296	1.557024	-1.252984
H	-5.796801	4.307352	0.401921
H	-7.552533	4.210764	0.366222
H	-6.632675	3.866735	-1.097839
H	7.131107	-3.282208	-0.298294

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	1.727813
S1	C15	1.753995
F2	C25	1.336809
O3	C11	1.212665
O4	C17	1.337644
O4	C20	1.435210
O5	C17	1.209146
N6	C17	1.351674
N6	H36	1.008157
N6	C10	1.438022
N7	C11	1.358176
N7	H37	1.007598
N7	C12	1.446389
N8	C19	1.373219
N8	C15	1.278722
C9	H28	1.093330
C9	C13	1.522587
C9	C10	1.547706
C9	C14	1.524772
C10	C11	1.527848
C10	H27	1.096064
C12	C16	1.523259
C12	H29	1.093317
C12	C15	1.503262
C13	H30	1.090409
C13	H31	1.089796
C13	H32	1.091943
C14	H35	1.090150
C14	H33	1.090454
C14	H34	1.092675
C16	H38	1.090711
C16	H39	1.087397
C16	H40	1.089003
C18	C21	1.389528
C18	C19	1.403950
C19	C22	1.393350
C20	H41	1.092973
C20	C24	1.517999
C20	C23	1.516115
C21	C25	1.376866
C21	H42	1.081247
C22	C26	1.378991
C22	H43	1.081210
C23	H46	1.090660
C23	H44	1.089670
C23	H45	1.089846
C24	H49	1.091026
C24	H48	1.090587
C24	H47	1.088735
C25	C26	1.392777
C26	H50	1.081292

Total SCF energy

	Value	Units
Total Energy	-1588.54956545	Eh
Nuclear Repulsion	2492.21815499	Eh
Electronic Energy	-4080.76772044	Eh
One Electron Energy	-7127.60067457	Eh
Two Electron Energy	3046.83295414	Eh
Potential Energy	-3171.41347836	Eh
Kinetic Energy	1582.86391291	Eh
Virial Ratio	2.00359200
Dispersion correction	-0.024778104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.71318	46.71990	0.00672
y	18.90152	-18.94870	-0.04718
z	7.07384	-6.63123	0.44262
μ [Debye]			1.13155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54956545	Eh
Final Single Point Energy	-1588.57434355
Nuclear Repulsion	2492.21815499	Eh
Dispersion correction	-0.024778104	Eh

Report data

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