thiophanate_CONF157_gas

Title:	thiophanate_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396594
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_CONF157_gas
S	1.018343	-0.776257	2.275495
S	-3.412594	-1.948967	1.207614
O	2.682596	2.764236	-0.400472
O	-2.367145	2.598998	0.393634
O	2.484767	0.936633	-1.691940
O	-0.773908	1.333661	-0.555964
N	1.485498	-1.173253	-0.308956
N	-1.238392	-1.298069	-0.237106
N	2.115703	0.872316	0.571673
N	-2.616125	0.409078	0.449269
C	0.849866	-2.439029	-0.288116
C	-0.549496	-2.513768	-0.246468
C	1.610802	-3.591839	-0.353870
C	-1.160422	-3.760764	-0.264226
C	0.996597	-4.833798	-0.368770
C	-0.385259	-4.908845	-0.320051
C	1.557439	-0.378346	0.771290
C	-2.348785	-0.960271	0.430616
C	2.428104	1.481257	-0.616391
C	-1.820968	1.445006	0.043277
C	3.060983	3.555784	-1.531894
C	-1.663307	3.798056	0.047368
C	3.321693	4.957773	-1.038176
C	-1.875377	4.197814	-1.396323
H	2.689243	-3.507112	-0.372316
H	-2.235860	-3.831745	-0.236777
H	1.887886	-0.833920	-1.176425
H	-0.705461	-0.511443	-0.598761
H	1.594628	-5.733611	-0.411314
H	-0.876261	-5.872559	-0.331326
H	2.117194	1.440206	1.405387
H	-3.459831	0.636686	0.954228
H	2.260694	3.540659	-2.274361
H	3.952125	3.131967	-1.999223
H	-0.600983	3.686468	0.271981
H	-2.073153	4.549722	0.720097
H	3.611818	5.589653	-1.876889
H	2.433736	5.395012	-0.582812
H	4.129082	4.981664	-0.307477
H	-1.412210	5.169386	-1.571255
H	-1.425302	3.485523	-2.085329
H	-2.935375	4.290516	-1.630788

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	1.646691
S2	C18	1.647099
O3	C19	1.325678
O3	C21	1.431726
O4	C20	1.323917
O4	C22	1.432839
O5	C19	1.206910
O6	C20	1.211537
N7	C11	1.416563
N7	C17	1.343125
N7	H27	1.014675
N8	C18	1.339004
N8	H28	1.016656
N8	C12	1.397351
N9	H31	1.008752
N9	C17	1.384074
N9	C19	1.371094
N10	H32	1.009271
N10	C18	1.395326
N10	C20	1.367571
C11	C13	1.382866
C11	C12	1.401975
C12	C14	1.388721
C13	C15	1.385616
C13	H25	1.081921
C14	C16	1.386392
C14	H26	1.078127
C15	H29	1.081256
C15	C16	1.384750
C16	H30	1.081644
C21	C23	1.509073
C21	H33	1.091764
C21	H34	1.091857
C22	H35	1.091529
C22	H36	1.088825
C22	C24	1.512952
C23	H39	1.089206
C23	H38	1.089496
C23	H37	1.089442
C24	H41	1.088419
C24	H42	1.089570
C24	H40	1.090448

Total SCF energy

	Value	Units
Total Energy	-1860.83331316	Eh
Nuclear Repulsion	2501.76901992	Eh
Electronic Energy	-4362.60233307	Eh
One Electron Energy	-7528.16694951	Eh
Two Electron Energy	3165.56461644	Eh
Potential Energy	-3716.01670750	Eh
Kinetic Energy	1855.18339434	Eh
Virial Ratio	2.00304548
Dispersion correction	-0.023180571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06542	-7.04812	1.01730
y	24.37135	-21.90478	2.46656
z	-11.87052	10.45516	-1.41536
μ [Debye]			7.67693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83331316	Eh
Final Single Point Energy	-1860.85649373
Nuclear Repulsion	2501.76901992	Eh
Dispersion correction	-0.023180571	Eh

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