S_15_R_1_15_R_1_15_opt_orca

Title:	S_15_R_1_15_R_1_15_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487352
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H10N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
S_15_R_1_15_R_1_15_opt_orca
C	2.946674	0.264647	0.018538
N	1.469747	0.393955	-0.132525
S	0.506750	-0.706957	0.423077
N	-0.987027	-0.341675	0.143311
C	-1.449709	0.872041	-0.546857
C	-1.999955	-1.320648	0.632581
H	3.381304	0.259464	-0.980307
H	3.206411	-0.652564	0.543507
H	3.297079	1.129126	0.581260
H	1.130537	1.234164	-0.609952
H	-1.045800	0.910494	-1.562058
H	-1.168529	1.762055	0.022746
H	-2.534288	0.830517	-0.609592
H	-1.532649	-2.172190	1.126815
H	-2.569904	-1.663424	-0.231291
H	-2.650640	-0.799006	1.335046

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.490253
C1	H9	1.089387
C1	H7	1.089322
C1	H8	1.088270
N2	H10	1.024183
N2	S3	1.564629
S3	N4	1.563032
N4	C6	1.491240
N4	C5	1.470889
C5	H13	1.087185
C5	H12	1.093451
C5	H11	1.093277
C6	H14	1.089847
C6	H15	1.090235
C6	H16	1.090394

Total SCF energy

	Value	Units
Total Energy	-626.31238875	Eh
Nuclear Repulsion	330.67353513	Eh
Electronic Energy	-956.98592388	Eh
One Electron Energy	-1489.67577554	Eh
Two Electron Energy	532.68985165	Eh
Potential Energy	-1250.32057005	Eh
Kinetic Energy	624.00818130	Eh
Virial Ratio	2.00369259

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92131	1.91466	-0.00665
y	2.86192	-2.31607	0.54586
z	-1.65801	1.36400	-0.29401
μ [Debye]			1.57601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-626.31238875	Eh
Dispersion correction	-0.00736451	Eh
Final Single Point Energy	-626.2928268	Eh
Nuclear Repulsion	330.67353513	Eh

Report data

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