/Principal_dataset/3f 3f-f_dmso

Title:	/Principal_dataset/3f 3f-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328795
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3f 3f-f_dmso
S	4.191010	-4.229605	-1.931327
S	-5.592714	-1.615004	-1.797654
H	1.117125	3.975730	2.290003
N	1.074078	-0.423643	-1.946001
N	-1.919150	-3.279019	1.026213
O	0.929905	-3.506252	1.656385
O	-1.360638	0.806487	-1.336960
C	-0.159471	-1.030398	0.690501
C	1.818701	2.192402	1.320360
C	1.476005	0.911243	0.902270
C	0.874290	2.970503	1.962872
C	0.209913	0.386308	1.101438
C	-0.395057	2.462601	2.208189
C	-0.723260	1.175422	1.797809
C	-1.479075	-1.169448	-0.038895
C	-1.966179	-0.195641	-0.939155
C	-2.265991	-2.276456	0.216658
N	-3.262004	-0.395072	-1.422969
N	-3.506463	-2.378065	-0.358319
C	-4.055753	-1.446962	-1.166985
N	2.448590	-2.246455	-1.777364
C	2.968023	-3.355289	-1.207274
C	1.456445	-1.472939	-1.228206
N	2.413729	-3.690522	-0.029884
C	0.942078	-1.806251	0.013241
C	1.384353	-3.007498	0.620445
H	2.834988	-1.979424	-2.674047
H	-4.071439	-3.193959	-0.161267
H	1.457799	-0.272380	-2.865677
H	0.276134	0.150058	-1.658758
H	-0.964431	-3.369347	1.367461
H	-2.527807	-4.076612	1.128121
H	2.747055	-4.533748	0.418692
H	-3.618993	0.311819	-2.052156
H	-0.305334	-1.545609	1.646256
H	2.818284	2.570778	1.139488
H	2.225669	0.305761	0.408908
H	-1.122095	3.070741	2.729964
O	-1.920186	0.607310	2.052050
C	-2.909429	1.382267	2.697276
H	-3.789440	0.744809	2.774211
H	-3.162416	2.273420	2.114314
H	-2.595308	1.682309	3.701953

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	1.668646
S2	C20	1.669800
H3	C11	1.084650
N4	H29	1.007932
N4	H30	1.023893
N4	C23	1.327575
N5	H31	1.017889
N5	C17	1.334470
N5	H32	1.008466
O6	C26	1.236305
O7	C16	1.236604
C8	H35	1.095530
C8	C12	1.520648
C8	C25	1.507992
C8	C15	1.514169
C9	H36	1.083997
C9	C11	1.382091
C9	C10	1.390542
C10	C12	1.384996
C10	H37	1.082594
C11	C13	1.389024
C12	C14	1.406572
C13	H38	1.081974
C13	C14	1.390309
C14	O39	1.349082
C15	C16	1.412812
C15	C17	1.382031
C16	N18	1.397502
C17	N19	1.371019
N18	C20	1.342400
N18	H34	1.011441
N19	C20	1.350042
N19	H28	1.011786
N21	H27	1.012250
N21	C23	1.372681
N21	C22	1.350676
C22	N24	1.343827
C23	C25	1.384507
N24	C26	1.396089
N24	H33	1.011611
C25	C26	1.416792
O39	C40	1.412613
C40	H43	1.094565
C40	H41	1.089354
C40	H42	1.094532

Solvation input


CPCM Dielectric	-0.05610820Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1968.67960340	Eh
Nuclear Repulsion	2942.65899350	Eh
Electronic Energy	-4911.33859690	Eh
One Electron Energy	-8549.40516843	Eh
Two Electron Energy	3638.06657153	Eh
Potential Energy	-3933.64084117	Eh
Kinetic Energy	1964.96123777	Eh
Virial Ratio	2.00189234

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06735	1.43118	-0.63618
y	13.14874	-12.66882	0.47992
z	10.78668	-10.23659	0.55009
μ [Debye]			2.46127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.6796034	Eh
Final Single Point Energy	-1968.98940053
CPCM Dielectric	-0.0561082	Eh
Nuclear Repulsion	2942.6589935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License