thifensulfuron_CONF10_water

Title:	thifensulfuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426060
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_CONF10_water
S	-1.743002	-1.799295	0.018428
S	-3.470936	2.101628	0.314145
O	-1.460942	-2.207510	1.378035
O	-2.445116	-2.708877	-0.861322
O	-1.008135	2.552293	1.574025
O	-1.086022	-0.595510	-2.580598
O	-0.135657	0.491157	1.507633
O	3.502225	-1.247746	1.675447
N	-0.260810	-1.434009	-0.639465
N	1.066696	-0.157015	-2.065196
N	3.124610	0.755756	-1.714140
N	2.250143	-0.781762	-0.166846
N	4.347847	0.203511	0.218641
C	-2.643886	-0.278706	-0.004111
C	-2.261391	0.916589	0.559050
C	-3.909903	-0.226636	-0.627642
C	-4.470093	1.010452	-0.519971
C	-0.160316	-0.730583	-1.810791
C	-1.020173	1.270333	1.260815
C	2.184027	-0.063662	-1.277621
C	4.194416	0.851672	-0.927911
C	3.347253	-0.598619	0.547519
C	5.299339	1.732583	-1.382019
C	0.158822	3.059364	2.230163
C	2.474875	-2.139993	2.113610
H	-4.385094	-1.053592	-1.130768
H	0.548930	-1.418026	-0.005633
H	-5.429083	1.325955	-0.901436
H	4.918326	2.594438	-1.924954
H	5.910729	2.065007	-0.547334
H	5.942493	1.174108	-2.065993
H	-0.029786	4.115252	2.392969
H	0.318744	2.566610	3.187685
H	1.041477	2.940852	1.603137
H	1.548019	-1.605874	2.320070
H	2.843615	-2.578538	3.035812
H	2.296526	-2.932126	1.387560
H	1.099704	0.380744	-2.922248

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	1.767566
S1	N9	1.662273
S1	O3	1.447318
S1	O4	1.447157
S2	C15	1.710934
S2	C17	1.698449
O5	C24	1.431582
O5	C19	1.319722
O6	C18	1.211519
O7	C19	1.204327
O8	C25	1.429524
O8	C22	1.310574
N9	C18	1.370004
N9	H27	1.028434
N10	C18	1.378137
N10	C20	1.370189
N10	H38	1.012330
N11	C21	1.331105
N11	C20	1.321624
N12	C20	1.324334
N12	C22	1.321934
N13	C21	1.325985
N13	C22	1.323919
C14	C16	1.412197
C14	C15	1.375566
C15	C19	1.469092
C16	C17	1.362275
C16	H26	1.078331
C17	H28	1.079222
C21	C23	1.484275
C23	H31	1.092411
C23	H29	1.087540
C23	H30	1.086739
C24	H34	1.089168
C24	H33	1.088683
C24	H32	1.084886
C25	H35	1.089482
C25	H37	1.089234
C25	H36	1.085701

Solvation input


CPCM Dielectric	-0.04855450Eh
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	-1986.80122480	Eh
Nuclear Repulsion	2769.00501553	Eh
Electronic Energy	-4755.80624033	Eh
One Electron Energy	-8235.42190726	Eh
Two Electron Energy	3479.61566693	Eh
Potential Energy	-3967.40926983	Eh
Kinetic Energy	1980.60804503	Eh
Virial Ratio	2.00312691
Dispersion correction	-0.021709337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97916	-15.25124	0.72792
y	7.16914	-4.08071	3.08843
z	4.19343	-3.91429	0.27914
μ [Debye]			8.09641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8012248	Eh
Final Single Point Energy	-1986.82293414
CPCM Dielectric	-0.0485545	Eh
Nuclear Repulsion	2769.00501553	Eh
Dispersion correction	-0.021709337	Eh

Report data

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