thifensulfuron_CONF38_water

Title:	thifensulfuron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426036
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_CONF38_water
S	-1.752155	-0.371348	-2.013518
S	-3.630043	1.262806	1.463408
O	-2.460755	-1.476873	-2.623082
O	-1.377246	0.762772	-2.830718
O	-1.120182	2.489853	1.631169
O	-1.308655	-2.417737	0.044105
O	-0.169298	1.737038	-0.253588
O	5.028651	-0.878594	1.889618
N	-0.329779	-0.924289	-1.358283
N	0.864195	-1.909899	0.378083
N	2.202326	-0.431073	-0.818477
N	2.939116	-1.431497	1.177006
N	4.331753	0.078385	0.012984
C	-2.722637	0.148383	-0.630872
C	-2.359762	1.057121	0.335607
C	-4.023882	-0.371369	-0.454454
C	-4.629506	0.159586	0.644742
C	-0.328871	-1.793912	-0.302017
C	-1.096621	1.786847	0.513778
C	2.039555	-1.222862	0.225577
C	3.370613	0.213090	-0.879038
C	4.060696	-0.758548	1.013744
C	3.577564	1.117671	-2.036869
C	0.054673	3.233842	1.971189
C	4.843180	-1.733086	3.020188
H	-4.491362	-1.098591	-1.099027
H	0.529077	-0.377149	-1.525351
H	-5.621642	-0.057529	1.010209
H	4.497230	1.686785	-1.939963
H	3.624170	0.530797	-2.955671
H	2.736452	1.803375	-2.138116
H	0.276064	3.987812	1.217418
H	-0.167580	3.720400	2.915612
H	0.912719	2.574735	2.096391
H	4.680657	-2.766131	2.716992
H	4.012207	-1.397986	3.638961
H	5.765650	-1.665795	3.589147
H	0.825523	-2.533072	1.175050

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	1.767389
S1	N9	1.660792
S1	O3	1.447711
S1	O4	1.447274
S2	C15	1.711098
S2	C17	1.698892
O5	C24	1.431579
O5	C19	1.320354
O6	C18	1.211996
O7	C19	1.204682
O8	C25	1.429246
O8	C22	1.310917
N9	C18	1.368190
N9	H27	1.031944
N10	C18	1.378186
N10	C20	1.369945
N10	H38	1.012421
N11	C21	1.335480
N11	C20	1.320406
N12	C20	1.325879
N12	C22	1.318126
N13	C22	1.332460
N13	C21	1.318195
C14	C16	1.412269
C14	C15	1.375342
C15	C19	1.469616
C16	C17	1.362691
C16	H26	1.078362
C17	H28	1.079370
C21	C23	1.483802
C23	H30	1.091233
C23	H31	1.089913
C23	H29	1.085849
C24	H34	1.089193
C24	H32	1.088878
C24	H33	1.085389
C25	H36	1.088893
C25	H35	1.088817
C25	H37	1.085907

Solvation input


CPCM Dielectric	-0.05201251Eh
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	-1986.80185123	Eh
Nuclear Repulsion	2729.80384101	Eh
Electronic Energy	-4716.60569224	Eh
One Electron Energy	-8157.35933134	Eh
Two Electron Energy	3440.75363910	Eh
Potential Energy	-3967.39600318	Eh
Kinetic Energy	1980.59415195	Eh
Virial Ratio	2.00313426
Dispersion correction	-0.020380007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80028	-15.83754	0.96275
y	4.28141	-3.47013	0.81129
z	8.47902	-4.78503	3.69399
μ [Debye]			9.91974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80185123	Eh
Final Single Point Energy	-1986.82223124
CPCM Dielectric	-0.05201251	Eh
Nuclear Repulsion	2729.80384101	Eh
Dispersion correction	-0.020380007	Eh

Report data

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