thiophanate_CONF79_gas

Title:	thiophanate_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396563
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_CONF79_gas
S	3.637626	-2.048874	-0.390723
S	-0.291792	-0.890456	2.526400
O	2.561890	2.559724	-0.223488
O	-2.479370	2.902804	0.711100
O	0.657673	1.411500	-0.536715
O	-2.739178	1.181910	-0.713713
N	1.079889	-1.242111	-0.660001
N	-1.506988	-1.059856	0.172282
N	2.700946	0.374138	-0.467906
N	-1.766409	0.918105	1.345913
C	0.377800	-2.441427	-0.529273
C	-0.951244	-2.336784	-0.090946
C	0.888018	-3.696954	-0.836586
C	-1.738295	-3.465907	0.036645
C	0.088667	-4.820988	-0.696582
C	-1.221773	-4.716421	-0.262551
C	2.385289	-0.984530	-0.515205
C	-1.228402	-0.356353	1.281951
C	1.862487	1.452865	-0.415712
C	-2.362911	1.634859	0.340480
C	1.840657	3.797004	-0.164415
C	-3.112410	3.805367	-0.203309
C	1.483174	4.323861	-1.536889
C	-4.621795	3.715683	-0.149408
H	1.904322	-3.794327	-1.181902
H	-2.755341	-3.356534	0.388837
H	0.488146	-0.415328	-0.684533
H	-2.120866	-0.636702	-0.516250
H	0.503765	-5.790419	-0.937478
H	-1.837474	-5.598433	-0.152702
H	3.689539	0.542955	-0.353592
H	-1.498013	1.416181	2.181076
H	2.521191	4.477059	0.345417
H	0.950403	3.681309	0.455881
H	-2.742639	3.632214	-1.215106
H	-2.774115	4.790116	0.116573
H	2.367413	4.425203	-2.165602
H	0.764179	3.682570	-2.043567
H	1.034619	5.312675	-1.435833
H	-5.051108	4.488830	-0.787187
H	-4.983089	2.753356	-0.507362
H	-4.993019	3.876633	0.862587

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	1.648233
S2	C18	1.646559
O3	C19	1.323349
O3	C21	1.433363
O4	C20	1.326125
O4	C22	1.432307
O5	C19	1.211581
O6	C20	1.207503
N7	C11	1.395843
N7	H27	1.017021
N7	C17	1.338426
N8	C18	1.343090
N8	C12	1.417281
N8	H28	1.014880
N9	C17	1.395656
N9	H31	1.009397
N9	C19	1.367256
N10	C18	1.384841
N10	C20	1.371294
N10	H32	1.008768
C11	C13	1.389644
C11	C12	1.403367
C12	C14	1.382262
C13	C15	1.386368
C13	H25	1.077775
C14	C16	1.385676
C14	H26	1.081843
C15	H29	1.081727
C15	C16	1.384402
C16	H30	1.081249
C21	H33	1.088820
C21	H34	1.091194
C21	C23	1.512963
C22	H36	1.089265
C22	C24	1.513007
C22	H35	1.091075
C23	H37	1.089692
C23	H39	1.090489
C23	H38	1.088545
C24	H40	1.090334
C24	H41	1.088457
C24	H42	1.089883

Total SCF energy

	Value	Units
Total Energy	-1860.83316414	Eh
Nuclear Repulsion	2499.17081100	Eh
Electronic Energy	-4360.00397514	Eh
One Electron Energy	-7522.95166606	Eh
Two Electron Energy	3162.94769093	Eh
Potential Energy	-3716.01056334	Eh
Kinetic Energy	1855.17739920	Eh
Virial Ratio	2.00304864
Dispersion correction	-0.023179831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.38966	12.03394	-1.35572
y	22.45936	-19.90888	2.55048
z	-7.64525	6.83262	-0.81262
μ [Debye]			7.62680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83316414	Eh
Final Single Point Energy	-1860.85634397
Nuclear Repulsion	2499.170811	Eh
Dispersion correction	-0.023179831	Eh

Report data

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