thifensulfuron_CONF26_water

Title:	thifensulfuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426048
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_CONF26_water
S	-1.692557	-1.730696	-0.005740
S	-3.646970	2.052497	0.351034
O	-1.442929	-2.172343	1.348893
O	-2.303514	-2.650664	-0.941318
O	-1.334856	2.526121	1.872548
O	-1.013501	-0.510376	-2.579113
O	-0.350010	0.518130	1.739488
O	3.614313	-1.127890	1.651685
N	-0.212919	-1.254323	-0.590839
N	1.153222	-0.115614	-2.095276
N	3.310384	0.582150	-1.901430
N	2.328364	-0.666759	-0.168501
N	4.553280	0.065947	0.027990
C	-2.674803	-0.263304	-0.024186
C	-2.404811	0.912357	0.636388
C	-3.884020	-0.233717	-0.753483
C	-4.514541	0.967438	-0.626517
C	-0.091687	-0.628120	-1.801421
C	-1.249771	1.272378	1.469647
C	2.301772	-0.072168	-1.352093
C	4.418516	0.625774	-1.166119
C	3.479767	-0.567953	0.474188
C	5.589853	1.332568	-1.742457
C	-0.273197	3.028647	2.690679
C	2.506302	-1.827496	2.221800
H	-4.271014	-1.050811	-1.341376
H	0.585029	-1.228414	0.055517
H	-5.452423	1.260149	-1.073310
H	6.301644	1.617437	-0.972537
H	6.099506	0.667975	-2.443870
H	5.279410	2.213821	-2.299702
H	-0.209276	2.481296	3.630157
H	0.682116	2.978610	2.169559
H	-0.521834	4.065536	2.892029
H	1.667352	-1.156322	2.404037
H	2.863311	-2.217313	3.170691
H	2.190533	-2.658226	1.590424
H	1.204956	0.349552	-2.992866

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	1.765895
S1	N9	1.660904
S1	O4	1.447382
S1	O3	1.446512
S2	C15	1.710060
S2	C17	1.698717
O5	C24	1.431430
O5	C19	1.319636
O6	C18	1.211779
O7	C19	1.204688
O8	C25	1.429044
O8	C22	1.310775
N9	C18	1.368333
N9	H27	1.027214
N10	C18	1.377974
N10	C20	1.368713
N10	H38	1.012286
N11	C21	1.330617
N11	C20	1.321817
N12	C20	1.324815
N12	C22	1.322324
N13	C21	1.325694
N13	C22	1.324142
C14	C16	1.412429
C14	C15	1.375294
C15	C19	1.469031
C16	C17	1.362516
C16	H26	1.078436
C17	H28	1.079318
C21	C23	1.484505
C23	H30	1.092433
C23	H31	1.087890
C23	H29	1.086542
C24	H33	1.089354
C24	H32	1.089173
C24	H34	1.085127
C25	H37	1.090164
C25	H35	1.089735
C25	H36	1.086189

Solvation input


CPCM Dielectric	-0.04932551Eh
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	-1986.80285319	Eh
Nuclear Repulsion	2739.67874051	Eh
Electronic Energy	-4726.48159370	Eh
One Electron Energy	-8176.77020186	Eh
Two Electron Energy	3450.28860816	Eh
Potential Energy	-3967.40036645	Eh
Kinetic Energy	1980.59751326	Eh
Virial Ratio	2.00313306
Dispersion correction	-0.020779692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75264	-15.21205	0.54059
y	6.86041	-3.76435	3.09606
z	4.51946	-4.13751	0.38195
μ [Debye]			8.04739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80285319	Eh
Final Single Point Energy	-1986.82363288
CPCM Dielectric	-0.04932551	Eh
Nuclear Repulsion	2739.67874051	Eh
Dispersion correction	-0.020779692	Eh

Report data

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