thiophanate_CONF18_gas

Title:	thiophanate_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396586
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_CONF18_gas
S	-0.094194	-0.309597	-2.382367
S	-0.133220	-0.483021	2.556107
O	3.294381	2.487700	-0.553934
O	-3.636161	2.176668	0.718175
O	3.275800	0.542138	0.574140
O	-3.519852	0.235589	-0.410326
N	1.320627	-1.113876	-0.271100
N	-1.462066	-1.297291	0.393525
N	1.780905	0.985389	-1.106187
N	-2.088136	0.722654	1.310776
C	0.666928	-2.357197	-0.167419
C	-0.674923	-2.447731	0.199213
C	1.398777	-3.514804	-0.379220
C	-1.272060	-3.694111	0.304697
C	0.801016	-4.758883	-0.257559
C	-0.540537	-4.848053	0.073986
C	1.038135	-0.183521	-1.183337
C	-1.260986	-0.390326	1.350711
C	2.834255	1.275359	-0.276829
C	-3.124621	0.983293	0.451131
C	4.438354	2.940928	0.180632
C	-4.721691	2.623615	-0.104733
C	5.729891	2.359846	-0.352691
C	-4.248498	3.171195	-1.433358
H	2.440629	-3.430728	-0.658703
H	-2.315685	-3.751732	0.584089
H	2.012594	-0.888341	0.438411
H	-2.176186	-1.098619	-0.302343
H	1.380777	-5.654454	-0.434766
H	-1.017285	-5.814492	0.165226
H	1.525823	1.666827	-1.804894
H	-1.884428	1.398553	2.031434
H	4.315348	2.717443	1.241360
H	4.422280	4.022916	0.058650
H	-5.201747	3.402321	0.486139
H	-5.440261	1.815440	-0.247711
H	6.571569	2.817961	0.167475
H	5.787653	1.285152	-0.191441
H	5.847094	2.562784	-1.416865
H	-3.533723	3.982171	-1.296570
H	-3.790510	2.400531	-2.050619
H	-5.102936	3.570716	-1.980314

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	1.654006
S2	C18	1.653308
O3	C19	1.325999
O3	C21	1.433066
O4	C22	1.433637
O4	C20	1.325568
O5	C19	1.206948
O6	C20	1.207219
N7	H27	1.016410
N7	C11	1.408517
N7	C17	1.333244
N8	C18	1.333875
N8	H28	1.016696
N8	C12	1.407432
N9	C19	1.371665
N9	C17	1.387087
N9	H31	1.008770
N10	C20	1.371577
N10	H32	1.008803
N10	C18	1.387262
C11	C13	1.385827
C11	C12	1.393980
C12	C14	1.386060
C13	H25	1.081959
C13	C15	1.385587
C14	H26	1.081912
C14	C16	1.385617
C15	H29	1.081468
C15	C16	1.384788
C16	H30	1.081489
C21	H34	1.088961
C21	H33	1.090972
C21	C23	1.513327
C22	H35	1.089021
C22	C24	1.512944
C22	H36	1.090840
C23	H38	1.088258
C23	H39	1.089673
C23	H37	1.090350
C24	H40	1.089631
C24	H41	1.088433
C24	H42	1.090340

Total SCF energy

	Value	Units
Total Energy	-1860.83451026	Eh
Nuclear Repulsion	2463.43277421	Eh
Electronic Energy	-4324.26728447	Eh
One Electron Energy	-7452.12616981	Eh
Two Electron Energy	3127.85888533	Eh
Potential Energy	-3716.03514984	Eh
Kinetic Energy	1855.20063958	Eh
Virial Ratio	2.00303680
Dispersion correction	-0.021723029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88641	-3.74741	0.13900
y	12.39944	-11.17143	1.22802
z	-4.47638	4.30022	-0.17617
μ [Debye]			3.17305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83451026	Eh
Final Single Point Energy	-1860.85623329
Nuclear Repulsion	2463.43277421	Eh
Dispersion correction	-0.021723029	Eh

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