thiophanate_CONF28_gas

Title:	thiophanate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF28_gas
S	0.211314	-0.762925	2.571764
S	0.100361	-0.351524	-2.462940
O	3.499995	2.168787	0.762389
O	-3.105601	2.541104	-0.461891
O	3.385859	0.326759	-0.522384
O	-3.133624	0.571586	0.623986
N	1.475106	-1.386678	0.313472
N	-1.284081	-1.151590	-0.332188
N	2.075976	0.590720	1.340053
N	-1.691706	0.982214	-1.110271
C	0.685416	-2.531052	0.087039
C	-0.655863	-2.412182	-0.273300
C	1.265495	-3.785864	0.167828
C	-1.405107	-3.551774	-0.513817
C	0.515358	-4.923570	-0.087181
C	-0.823865	-4.806880	-0.419190
C	1.288961	-0.549856	1.335648
C	-0.995942	-0.210772	-1.232598
C	3.027376	0.975767	0.429439
C	-2.694194	1.302324	-0.229751
C	4.475100	2.755576	-0.108900
C	-4.179259	3.042985	0.343760
C	3.842508	3.387218	-1.329456
C	-5.529947	2.550322	-0.126958
H	2.307377	-3.864931	0.448331
H	-2.446043	-3.447235	-0.789741
H	2.133470	-1.117032	-0.412920
H	-1.943441	-0.921870	0.406282
H	0.976624	-5.899004	-0.014002
H	-1.416804	-5.689845	-0.615145
H	1.890996	1.201136	2.121410
H	-1.432164	1.668080	-1.803044
H	5.219875	2.010796	-0.393031
H	4.967041	3.507460	0.506500
H	-4.105714	4.124764	0.241437
H	-4.011481	2.789213	1.391512
H	3.102290	4.136222	-1.049253
H	4.614541	3.886467	-1.915943
H	3.367400	2.645711	-1.969462
H	-5.692977	2.784081	-1.178806
H	-5.641918	1.477343	0.016612
H	-6.313120	3.044961	0.448278

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	C17	1.653694
S2	C18	1.653914
O3	C19	1.325715
O3	C21	1.433281
O4	C20	1.325791
O4	C22	1.433073
O5	C19	1.206519
O6	C20	1.206625
N7	C17	1.334078
N7	H27	1.016758
N7	C11	1.408714
N8	C12	1.409687
N8	H28	1.016300
N8	C18	1.333754
N9	C19	1.372094
N9	C17	1.385758
N9	H31	1.008635
N10	H32	1.008815
N10	C20	1.372140
N10	C18	1.386458
C11	C13	1.384764
C11	C12	1.393917
C12	C14	1.384877
C13	H25	1.081874
C13	C15	1.386402
C14	C16	1.386394
C14	H26	1.081947
C15	H29	1.081477
C15	C16	1.384689
C16	H30	1.081481
C21	H33	1.090925
C21	H34	1.089060
C21	C23	1.512911
C22	H35	1.089094
C22	H36	1.091024
C22	C24	1.512829
C23	H38	1.090528
C23	H37	1.089699
C23	H39	1.088654
C24	H41	1.088317
C24	H40	1.089773
C24	H42	1.090378

Total SCF energy

	Value	Units
Total Energy	-1860.83458458	Eh
Nuclear Repulsion	2471.50083348	Eh
Electronic Energy	-4332.33541806	Eh
One Electron Energy	-7468.22981620	Eh
Two Electron Energy	3135.89439815	Eh
Potential Energy	-3716.03770284	Eh
Kinetic Energy	1855.20311826	Eh
Virial Ratio	2.00303550
Dispersion correction	-0.021890449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59035	4.41067	-0.17969
y	14.07003	-12.69627	1.37376
z	-3.57982	3.46515	-0.11467
μ [Debye]			3.53361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83458458	Eh
Final Single Point Energy	-1860.85647503
Nuclear Repulsion	2471.50083348	Eh
Dispersion correction	-0.021890449	Eh

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