thiophanate_CONF11_gas

Title:	thiophanate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396607
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_CONF11_gas
S	-0.304174	-0.397905	-2.337738
S	-0.160616	-0.707056	2.663958
O	2.980776	2.539813	-0.547744
O	-3.435993	2.180223	0.756712
O	3.092017	0.580906	0.552707
O	-3.448732	0.227112	-0.357184
N	1.206829	-1.168696	-0.282216
N	-1.519868	-1.443742	0.495866
N	1.542875	0.964493	-1.093328
N	-2.073960	0.586026	1.440411
C	0.602351	-2.437752	-0.175195
C	-0.716779	-2.575261	0.255534
C	1.358672	-3.567408	-0.440272
C	-1.268286	-3.839457	0.380345
C	0.805976	-4.831195	-0.302282
C	-0.511761	-4.966959	0.100740
C	0.856485	-0.237581	-1.169786
C	-1.290094	-0.556714	1.465817
C	2.595403	1.300002	-0.279280
C	-3.031880	0.939240	0.523146
C	4.115491	3.047563	0.165236
C	-4.352882	2.753577	-0.185064
C	5.422353	2.561579	-0.422104
C	-3.649757	3.230085	-1.437663
H	2.381789	-3.448293	-0.771404
H	-2.293180	-3.933221	0.713680
H	1.905859	-0.924707	0.414019
H	-2.218042	-1.210392	-0.205966
H	1.403991	-5.705769	-0.519258
H	-0.951429	-5.949203	0.207505
H	1.239141	1.640969	-1.777259
H	-1.842744	1.246893	2.166595
H	4.039305	2.790913	1.222682
H	4.028158	4.128992	0.071752
H	-4.802339	3.588305	0.350501
H	-5.141629	2.039186	-0.423939
H	5.497370	2.806750	-1.481222
H	6.251050	3.049845	0.091242
H	5.545886	1.487052	-0.300715
H	-4.373761	3.711900	-2.095294
H	-2.875849	3.960533	-1.203405
H	-3.198857	2.406174	-1.988945

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	1.654371
S2	C18	1.653440
O3	C19	1.325789
O3	C21	1.433084
O4	C22	1.434002
O4	C20	1.325858
O5	C19	1.206618
O6	C20	1.206596
N7	H27	1.016325
N7	C11	1.409734
N7	C17	1.333228
N8	C12	1.408207
N8	C18	1.334324
N8	H28	1.017088
N9	C19	1.372245
N9	C17	1.386347
N9	H31	1.008779
N10	C20	1.372496
N10	H32	1.008736
N10	C18	1.385982
C11	C13	1.385067
C11	C12	1.394468
C12	C14	1.384893
C13	C15	1.386244
C13	H25	1.081945
C14	H26	1.081809
C14	C16	1.386279
C15	H29	1.081471
C15	C16	1.384662
C16	H30	1.081439
C21	H34	1.088970
C21	H33	1.090810
C21	C23	1.512956
C22	H35	1.088858
C22	C24	1.513423
C22	H36	1.090659
C23	H39	1.088395
C23	H37	1.089710
C23	H38	1.090260
C24	H41	1.089663
C24	H42	1.089060
C24	H40	1.090324

Total SCF energy

	Value	Units
Total Energy	-1860.83427370	Eh
Nuclear Repulsion	2481.92631525	Eh
Electronic Energy	-4342.76058895	Eh
One Electron Energy	-7489.04928718	Eh
Two Electron Energy	3146.28869823	Eh
Potential Energy	-3716.03762380	Eh
Kinetic Energy	1855.20335010	Eh
Virial Ratio	2.00303521
Dispersion correction	-0.022217905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39618	-5.11610	0.28008
y	13.82589	-12.46256	1.36333
z	-5.23105	4.95147	-0.27958
μ [Debye]			3.60834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8342737	Eh
Final Single Point Energy	-1860.85649161
Nuclear Repulsion	2481.92631525	Eh
Dispersion correction	-0.022217905	Eh

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