benthiavalicarb_CONF233_gas

Title:	benthiavalicarb_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399487
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_CONF233_gas
S	2.391229	-2.785198	-1.792069
F	7.177147	-1.554466	-0.353732
O	-1.295459	0.235628	-1.547309
O	-4.369774	3.074398	-0.127589
O	-4.317598	1.656757	1.628122
N	-2.562178	1.851469	0.191642
N	-0.971586	-1.384339	-0.002463
N	1.761310	-1.377675	0.274207
C	-0.573769	1.268791	1.563140
C	-1.788591	0.774944	0.742458
C	-1.333986	-0.135351	-0.393958
C	-0.235039	-2.264913	-0.867564
C	-1.041345	2.115630	2.741159
C	0.433877	2.031504	0.711757
C	1.247601	-2.057766	-0.680190
C	-0.624792	-3.720957	-0.624102
C	-3.803625	2.144776	0.649579
C	3.677244	-2.090093	-0.869527
C	3.133451	-1.366790	0.202556
C	-5.692946	3.515254	0.206523
C	5.047458	-2.173110	-1.081442
C	3.985272	-0.706172	1.084605
C	-6.726850	2.523891	-0.296028
C	-5.850387	4.884653	-0.424092
C	5.852261	-1.504856	-0.185600
C	5.348686	-0.776648	0.889161
H	-2.440062	0.209319	1.415121
H	-0.067152	0.380704	1.957531
H	-0.493437	-1.994937	-1.893592
H	-0.197020	2.374626	3.381356
H	-1.781202	1.597508	3.351620
H	-1.491171	3.048235	2.399649
H	-0.021222	2.909414	0.250285
H	0.865146	1.416666	-0.077259
H	1.258366	2.385128	1.332070
H	-2.301681	2.177660	-0.726179
H	-0.888142	-1.557019	0.986635
H	-0.089294	-4.390930	-1.295627
H	-1.691861	-3.852493	-0.794267
H	-0.395320	-4.026838	0.397523
H	-5.775543	3.602179	1.293082
H	5.477188	-2.726231	-1.905145
H	3.569029	-0.144047	1.909180
H	-7.730416	2.887758	-0.072159
H	-6.651531	2.393307	-1.376645
H	-6.613698	1.552964	0.183030
H	-6.834259	5.290515	-0.189020
H	-5.759210	4.835132	-1.509904
H	-5.102574	5.583416	-0.049935
H	6.033193	-0.272543	1.557388

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	1.728609
S1	C15	1.753088
F2	C25	1.336433
O3	C11	1.212159
O4	C17	1.337427
O4	C20	1.434144
O5	C17	1.208254
N6	C17	1.355332
N6	C10	1.435528
N6	H36	1.008293
N7	C11	1.358151
N7	H37	1.007520
N7	C12	1.437467
N8	C19	1.374054
N8	C15	1.279568
C9	H28	1.095857
C9	C14	1.523790
C9	C10	1.546996
C9	C13	1.524301
C10	H27	1.093993
C10	C11	1.525367
C12	C16	1.526842
C12	C15	1.508721
C12	H29	1.091966
C13	H31	1.090184
C13	H32	1.090286
C13	H30	1.090787
C14	H35	1.090697
C14	H34	1.089296
C14	H33	1.091237
C16	H40	1.090843
C16	H38	1.089297
C16	H39	1.088528
C18	C19	1.402940
C18	C21	1.388987
C19	C22	1.392848
C20	H41	1.093155
C20	C24	1.515822
C20	C23	1.517997
C21	H42	1.081248
C21	C25	1.377245
C22	C26	1.379153
C22	H43	1.081280
C23	H45	1.091081
C23	H44	1.090716
C23	H46	1.088577
C24	H48	1.090758
C24	H47	1.089948
C24	H49	1.089719
C25	C26	1.392475
C26	H50	1.081295

Total SCF energy

	Value	Units
Total Energy	-1588.54980578	Eh
Nuclear Repulsion	2515.59328437	Eh
Electronic Energy	-4104.14309015	Eh
One Electron Energy	-7174.74530729	Eh
Two Electron Energy	3070.60221714	Eh
Potential Energy	-3171.42210649	Eh
Kinetic Energy	1582.87230071	Eh
Virial Ratio	2.00358684
Dispersion correction	-0.025385255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.67625	43.95797	0.28172
y	23.72928	-24.42508	-0.69580
z	10.67296	-10.53901	0.13395
μ [Debye]			1.93819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54980578	Eh
Final Single Point Energy	-1588.57519103
Nuclear Repulsion	2515.59328437	Eh
Dispersion correction	-0.025385255	Eh

Report data

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