thifensulfuron_CONF32_water

Title:	thifensulfuron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426042
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF32_water
S	-1.695127	-1.714288	-0.194636
S	-3.638287	2.054757	0.338636
O	-2.245325	-2.802987	0.584434
O	-1.549272	-1.877904	-1.624665
O	-1.485134	2.817864	-1.295018
O	-0.813407	-0.984076	2.503208
O	-0.452634	0.845234	-1.542381
O	3.448844	-0.761583	-2.123863
N	-0.169102	-1.361093	0.360862
N	1.318233	-0.510382	1.939182
N	3.457070	0.234579	1.703925
N	2.328751	-0.678712	-0.145178
N	4.528186	0.112912	-0.387678
C	-2.659151	-0.283297	0.183260
C	-2.435043	0.998113	-0.262692
C	-3.805246	-0.402415	0.999987
C	-4.432740	0.796265	1.158492
C	0.047841	-0.961734	1.651469
C	-1.348376	1.519291	-1.102154
C	2.403145	-0.316316	1.127014
C	4.498843	0.430539	0.899313
C	3.419579	-0.440658	-0.853321
C	5.722565	1.019474	1.498873
C	-0.481623	3.477209	-2.074690
C	2.299833	-1.374925	-2.712618
H	-4.150142	-1.319879	1.449695
H	0.577956	-1.202072	-0.327077
H	-5.327305	0.992607	1.729722
H	6.349734	1.486998	0.744609
H	5.473239	1.744388	2.270513
H	6.304619	0.226171	1.973647
H	-0.774419	4.521695	-2.109264
H	0.498338	3.389744	-1.606965
H	-0.443911	3.076826	-3.086920
H	2.565666	-1.560606	-3.748718
H	1.435790	-0.712577	-2.679309
H	2.063887	-2.322907	-2.230330
H	1.442651	-0.216437	2.899773

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	C14	1.766319
S1	N9	1.661950
S1	O3	1.447388
S1	O4	1.446730
S2	C15	1.710523
S2	C17	1.699153
O5	C24	1.431663
O5	C19	1.319921
O6	C18	1.211489
O7	C19	1.204370
O8	C25	1.429352
O8	C22	1.310773
N9	C18	1.368290
N9	H27	1.027932
N10	C18	1.378548
N10	C20	1.369055
N10	H38	1.012234
N11	C21	1.330824
N11	C20	1.321768
N12	C20	1.324892
N12	C22	1.322135
N13	C21	1.325931
N13	C22	1.323734
C14	C16	1.412362
C14	C15	1.375176
C15	C19	1.468730
C16	C17	1.362243
C16	H26	1.078393
C17	H28	1.079398
C21	C23	1.484524
C23	H31	1.092487
C23	H30	1.087700
C23	H29	1.086662
C24	H33	1.089376
C24	H34	1.089192
C24	H32	1.085300
C25	H37	1.089469
C25	H36	1.089213
C25	H35	1.085655

Solvation input


CPCM Dielectric	-0.04896372Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1986.80290595	Eh
Nuclear Repulsion	2740.55241977	Eh
Electronic Energy	-4727.35532572	Eh
One Electron Energy	-8178.56154485	Eh
Two Electron Energy	3451.20621914	Eh
Potential Energy	-3967.40036829	Eh
Kinetic Energy	1980.59746234	Eh
Virial Ratio	2.00313312
Dispersion correction	-0.020823074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35701	-14.82947	0.52754
y	7.61581	-4.53560	3.08021
z	-4.42350	4.59079	0.16729
μ [Debye]			7.95465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80290595	Eh
Final Single Point Energy	-1986.82372902
CPCM Dielectric	-0.04896372	Eh
Nuclear Repulsion	2740.55241977	Eh
Dispersion correction	-0.020823074	Eh

Report data

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