thiophanate_CONF99_gas

Title:	thiophanate_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396555
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_CONF99_gas
S	0.557938	-0.507694	2.344695
S	-3.493722	-1.996585	0.926533
O	2.888641	2.699949	-0.280273
O	-2.571094	2.499668	-0.231872
O	2.819481	0.760301	-1.410010
O	-0.839945	1.238828	-0.911012
N	1.486738	-1.163775	-0.058856
N	-1.226465	-1.377336	-0.379738
N	1.986091	0.955975	0.717986
N	-2.722984	0.319511	0.024679
C	0.877673	-2.441720	-0.031245
C	-0.507787	-2.561484	-0.195812
C	1.665838	-3.571855	0.097643
C	-1.080739	-3.826278	-0.220453
C	1.089114	-4.831276	0.077160
C	-0.282086	-4.949969	-0.079023
C	1.371342	-0.267311	0.933309
C	-2.404233	-1.030064	0.156678
C	2.585824	1.417831	-0.424544
C	-1.938216	1.350997	-0.412832
C	3.556277	3.338907	-1.375773
C	-1.901496	3.700591	-0.633055
C	3.830842	4.767097	-0.972592
C	-0.864931	4.152084	0.373288
H	2.732803	-3.454202	0.233575
H	-2.145967	-3.928553	-0.353649
H	2.049959	-0.906263	-0.863534
H	-0.686200	-0.605495	-0.762165
H	1.707297	-5.711466	0.187328
H	-0.742902	-5.928284	-0.100401
H	1.860016	1.602043	1.482408
H	-3.619632	0.551035	0.426019
H	2.925953	3.294256	-2.266422
H	4.484119	2.809226	-1.601990
H	-2.701562	4.434572	-0.715666
H	-1.458944	3.570570	-1.622007
H	4.338765	5.281069	-1.788325
H	2.909661	5.308736	-0.759259
H	4.473153	4.819943	-0.094033
H	-0.485813	5.132212	0.081440
H	-1.294803	4.245735	1.370108
H	-0.017694	3.470516	0.418338

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	1.646639
S2	C18	1.647369
O3	C19	1.325269
O3	C21	1.433222
O4	C22	1.432315
O4	C20	1.323906
O5	C19	1.207512
O6	C20	1.211183
N7	H27	1.015400
N7	C11	1.415933
N7	C17	1.342146
N8	H28	1.016797
N8	C12	1.397331
N8	C18	1.339954
N9	C19	1.370535
N9	C17	1.385896
N9	H31	1.008781
N10	H32	1.009284
N10	C18	1.392975
N10	C20	1.367933
C11	C13	1.383843
C11	C12	1.400330
C12	C14	1.388735
C13	H25	1.082005
C13	C15	1.385342
C14	H26	1.078384
C14	C16	1.385832
C15	H29	1.081213
C15	C16	1.385161
C16	H30	1.081623
C21	C23	1.509194
C21	H33	1.092043
C21	H34	1.092075
C22	H36	1.091230
C22	H35	1.088879
C22	C24	1.513618
C23	H38	1.089706
C23	H39	1.089597
C23	H37	1.089758
C24	H40	1.090668
C24	H41	1.089592
C24	H42	1.088290

Total SCF energy

	Value	Units
Total Energy	-1860.83381929	Eh
Nuclear Repulsion	2502.20922200	Eh
Electronic Energy	-4363.04304129	Eh
One Electron Energy	-7529.10709132	Eh
Two Electron Energy	3166.06405003	Eh
Potential Energy	-3716.01173956	Eh
Kinetic Energy	1855.17792027	Eh
Virial Ratio	2.00304871
Dispersion correction	-0.023450738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53473	-11.18417	1.35056
y	23.39357	-21.06569	2.32788
z	-7.56597	6.22314	-1.34283
μ [Debye]			7.64495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83381929	Eh
Final Single Point Energy	-1860.85727003
Nuclear Repulsion	2502.209222	Eh
Dispersion correction	-0.023450738	Eh

Report data

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