/Principal_dataset/3c 3c-f_dmso

Title:	/Principal_dataset/3c 3c-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328850
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13FN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3c 3c-f_dmso
S	4.209378	-4.080927	-2.118091
S	-5.770593	-1.508256	-1.323076
F	1.204485	4.096157	2.572299
N	1.144673	-0.235273	-1.875853
N	-1.968047	-3.191629	1.318443
O	0.882666	-3.613104	1.448731
O	-1.405206	0.698514	-1.357334
C	-0.135269	-1.048546	0.697787
C	1.891860	2.062630	1.616119
C	1.552029	0.805901	1.132405
C	0.889213	2.870012	2.105391
C	0.234793	0.363746	1.131107
C	-0.429418	2.464383	2.138003
C	-0.744473	1.207488	1.649457
C	-1.518338	-1.167962	0.101730
C	-2.022695	-0.238731	-0.840784
C	-2.338383	-2.214213	0.489270
N	-3.358648	-0.401513	-1.213236
N	-3.626711	-2.277707	0.026232
C	-4.186208	-1.381421	-0.815734
N	2.488774	-2.091549	-1.837650
C	2.975229	-3.255898	-1.356251
C	1.487305	-1.357720	-1.252699
N	2.379009	-3.689330	-0.232378
C	0.930325	-1.794133	-0.063114
C	1.349541	-3.045494	0.453856
H	2.900633	-1.753422	-2.698555
H	-4.212098	-3.050762	0.315493
H	1.539796	-0.026034	-2.779580
H	0.273964	0.241029	-1.616284
H	-0.976980	-3.356531	1.498238
H	-2.603985	-3.952698	1.504093
H	2.692170	-4.572066	0.150219
H	-3.725176	0.276289	-1.868813
H	-0.187158	-1.588582	1.648899
H	2.919150	2.407654	1.612648
H	2.340125	0.163342	0.759165
H	-1.192354	3.122220	2.537569
H	-1.778408	0.882108	1.674639

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	C22	1.668591
S2	C20	1.668460
F3	C11	1.349382
N4	C23	1.328761
N4	H29	1.008279
N4	H30	1.025853
N5	C17	1.334173
N5	H31	1.020653
N5	H32	1.009014
O6	C26	1.236903
O7	C16	1.235534
C8	C12	1.522919
C8	C15	1.510769
C8	H35	1.094964
C8	C25	1.506772
C9	C10	1.388824
C9	H36	1.083687
C9	C11	1.377154
C10	C12	1.389465
C10	H37	1.083183
C11	C13	1.379995
C12	C14	1.392677
C13	C14	1.384818
C13	H38	1.083731
C14	H39	1.084218
C15	C16	1.416396
C15	C17	1.384667
C16	N18	1.396420
C17	N19	1.370483
N18	H34	1.011701
N18	C20	1.342789
N19	C20	1.351026
N19	H28	1.011911
N21	C23	1.372448
N21	C22	1.350590
N21	H27	1.012480
C22	N24	1.344036
C23	C25	1.384123
N24	C26	1.394721
N24	H33	1.011767
C25	C26	1.417358

Solvation input


CPCM Dielectric	-0.05356789Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1953.58874346	Eh
Nuclear Repulsion	2670.58286412	Eh
Electronic Energy	-4624.17160758	Eh
One Electron Energy	-7990.39270988	Eh
Two Electron Energy	3366.22110229	Eh
Potential Energy	-3902.06765710	Eh
Kinetic Energy	1948.47891364	Eh
Virial Ratio	2.00262247

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69600	0.37762	-0.31839
y	-2.91902	2.27719	-0.64183
z	0.96455	-0.89382	0.07073
μ [Debye]			1.82994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1953.58874346	Eh
Final Single Point Energy	-1953.73523179
CPCM Dielectric	-0.05356789	Eh
Nuclear Repulsion	2670.58286412	Eh

Report data

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