/Principal_dataset/3n 3n-f_dmso

Title:	/Principal_dataset/3n 3n-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328585
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C10H12N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

32
/Principal_dataset/3n 3n-f_dmso
S	4.274471	-4.021423	-2.104850
S	-5.820485	-1.498051	-1.243108
N	1.111817	-0.254600	-1.898213
N	-1.962276	-3.231359	1.285027
O	0.880455	-3.656294	1.409569
O	-1.450344	0.696911	-1.343808
C	-0.147523	-1.072859	0.692685
C	0.263738	0.346007	1.093491
C	-1.537023	-1.180701	0.106109
C	-2.059365	-0.241040	-0.814408
C	-2.350336	-2.236214	0.484935
N	-3.403837	-0.396821	-1.163761
N	-3.648905	-2.292489	0.047610
C	-4.224566	-1.381774	-0.766464
N	2.506236	-2.071201	-1.834812
C	3.010621	-3.228002	-1.355758
C	1.479650	-1.363553	-1.258576
N	2.405457	-3.683708	-0.246292
C	0.914869	-1.818011	-0.080943
C	1.350992	-3.067039	0.428560
H	2.921359	-1.718361	-2.688198
H	-4.229731	-3.068350	0.338459
H	1.510302	-0.048367	-2.801115
H	0.219821	0.192664	-1.663639
H	-0.967375	-3.389680	1.453163
H	-2.589843	-4.001230	1.461156
H	2.731546	-4.562317	0.134748
H	-3.780815	0.290119	-1.803614
H	-0.196716	-1.606636	1.644312
H	0.435815	1.017560	0.256203
H	1.181976	0.295115	1.683340
H	-0.513695	0.790842	1.719250

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	C16	1.669722
S2	C14	1.669631
N3	H24	1.025050
N3	C17	1.331996
N3	H23	1.008243
N4	H25	1.021354
N4	H26	1.008743
N4	C11	1.334560
O5	C20	1.237338
O6	C10	1.237305
C7	C9	1.512088
C7	H29	1.092214
C7	C19	1.510771
C7	C8	1.530674
C8	H30	1.087035
C8	H31	1.092553
C8	H32	1.092637
C9	C10	1.415329
C9	C11	1.385314
C10	N12	1.397827
C11	N13	1.371387
N12	C14	1.342227
N12	H28	1.011638
N13	C14	1.350372
N13	H22	1.011886
N15	C16	1.349846
N15	C17	1.373569
N15	H21	1.012468
C16	N18	1.343431
C17	C19	1.382870
N18	C20	1.395565
N18	H27	1.011672
C19	C20	1.417698

Solvation input


CPCM Dielectric	-0.04813159Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1662.90254749	Eh
Nuclear Repulsion	1851.99578347	Eh
Electronic Energy	-3514.89833095	Eh
One Electron Energy	-5961.36563742	Eh
Two Electron Energy	2446.46730646	Eh
Potential Energy	-3320.92704781	Eh
Kinetic Energy	1658.02450032	Eh
Virial Ratio	2.00294208

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.11966	-2.13571	-0.01605
y	6.50783	-6.23885	0.26899
z	6.23051	-5.75562	0.47490
μ [Debye]			1.38788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1662.90254749	Eh
Final Single Point Energy	-1662.94950456
CPCM Dielectric	-0.04813159	Eh
Nuclear Repulsion	1851.99578347	Eh

Report data

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