S_14_R_1_14_R_1_14_sp_orca

Title:	S_14_R_1_14_R_1_14_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487341
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
S_14_R_1_14_R_1_14_sp_orca
C	2.339623	0.827879	0.054207
N	0.874185	0.628048	-0.145213
S	0.151398	-0.647504	0.377957
N	-1.367366	-0.584551	0.019974
C	-2.129899	0.454430	-0.696980
H	2.787574	0.941708	-0.933404
H	2.782843	-0.018665	0.575278
H	2.467311	1.741845	0.634794
H	0.377625	1.376048	-0.644277
H	-1.879637	-1.414616	0.350579
H	-1.751315	0.560925	-1.716609
H	-2.080800	1.399898	-0.151299
H	-3.165593	0.126961	-0.739093

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	H6	1.090409
C1	H7	1.088391
C1	N2	1.492384
C1	H8	1.090284
N2	S3	1.556651
N2	H9	1.027200
S3	N4	1.561653
N4	C5	1.474775
N4	H10	1.029917
C5	H12	1.092743
C5	H11	1.092845
C5	H13	1.087047

Total SCF energy

	Value	Units
Total Energy	-587.11711334	Eh
Nuclear Repulsion	251.53258647	Eh
Electronic Energy	-838.64969982	Eh
One Electron Energy	-1282.24684548	Eh
Two Electron Energy	443.59714566	Eh
Potential Energy	-1173.30187349	Eh
Kinetic Energy	586.18476014	Eh
Virial Ratio	2.00159054
MP2 Energy	-587.61294777	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44046	0.06648	-0.37398
y	4.44133	-4.21375	0.22758
z	-2.47325	2.27144	-0.20181
μ [Debye]			1.22529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-587.11711334	Eh
Dispersion correction	-0.00646926	Eh
Final Single Point Energy	-587.61941703	Eh
Nuclear Repulsion	251.53258647	Eh
MP2 Energy	-587.61294777	Eh

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