cinosulfuron_CONF99_water

Title:	cinosulfuron_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426702
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF99_water
S	-2.021309	-0.487645	-1.928765
O	-1.213827	1.534638	0.052952
O	-2.759831	-1.606938	-2.479824
O	-1.443677	0.487218	-2.837662
O	1.416841	1.362985	1.440295
O	-1.863969	-2.234378	0.472226
O	4.637729	-1.244724	2.145863
O	3.359093	0.441233	-1.751917
N	-0.706352	-1.062522	-1.090928
N	0.355688	-1.940476	0.774953
N	1.836962	-0.781105	-0.585878
N	2.494720	-1.651363	1.494488
N	4.019367	-0.397622	0.196033
C	-3.047118	0.319871	-0.748414
C	-2.533494	1.330895	0.078786
C	-4.398576	0.001818	-0.744044
C	-3.425116	2.033679	0.886507
C	-0.660030	2.559017	0.875449
C	-5.269851	0.701746	0.070947
C	-4.775119	1.718939	0.872746
C	0.847202	2.485814	0.816102
C	-0.818614	-1.773660	0.066984
C	1.601495	-1.426942	0.545432
C	1.306944	1.362594	2.844191
C	3.676365	-1.104389	1.262852
C	3.051363	-0.263984	-0.688101
C	4.380629	-1.972922	3.347181
C	2.364776	0.650496	-2.756166
H	-4.775671	-0.787128	-1.378720
H	-3.083880	2.833439	1.527511
H	0.212205	-0.645845	-1.298488
H	-1.011828	2.455558	1.905607
H	-0.977408	3.540975	0.513045
H	-6.322479	0.458296	0.072850
H	-5.446938	2.282306	1.506149
H	1.177543	2.476573	-0.225306
H	1.225257	3.415622	1.263000
H	0.249374	-2.452540	1.641480
H	0.293601	1.140892	3.193770
H	1.966476	0.586413	3.230136
H	1.616858	2.319265	3.280057
H	3.593371	-1.504871	3.936981
H	5.310759	-1.947708	3.906932
H	4.112831	-3.007495	3.138918
H	2.850088	1.235769	-3.531193
H	1.516368	1.214875	-2.368404
H	2.020186	-0.290753	-3.182581

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	1.759998
S1	N9	1.661796
S1	O4	1.452622
S1	O3	1.449792
O2	C18	1.425673
O2	C15	1.335552
O5	C24	1.408191
O5	C21	1.405294
O6	C22	1.212126
O7	C27	1.428124
O7	C25	1.312868
O8	C28	1.428626
O8	C26	1.312910
N9	C22	1.363481
N9	H31	1.029780
N10	C22	1.381316
N10	C23	1.366906
N10	H38	1.012117
N11	C26	1.323871
N11	C23	1.323787
N12	C25	1.322543
N12	C23	1.322469
N13	C25	1.324867
N13	C26	1.317795
C14	C15	1.403652
C14	C16	1.388386
C15	C17	1.393308
C16	C19	1.383195
C16	H29	1.080486
C17	C20	1.386275
C17	H30	1.080252
C18	C21	1.510175
C18	H33	1.093758
C18	H32	1.093477
C19	C20	1.386479
C19	H34	1.080415
C20	H35	1.081630
C21	H37	1.098720
C21	H36	1.092585
C24	H41	1.096013
C24	H39	1.094633
C24	H40	1.089217
C27	H42	1.089363
C27	H44	1.088775
C27	H43	1.085863
C28	H46	1.090266
C28	H47	1.089276
C28	H45	1.085698

Solvation input


CPCM Dielectric	-0.05912915Eh
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	-1781.75100518	Eh
Nuclear Repulsion	3172.27819873	Eh
Electronic Energy	-4954.02920391	Eh
One Electron Energy	-8751.66202361	Eh
Two Electron Energy	3797.63281970	Eh
Potential Energy	-3557.05454982	Eh
Kinetic Energy	1775.30354464	Eh
Virial Ratio	2.00363175
Dispersion correction	-0.029660178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66447	-4.31824	0.34623
y	13.52650	-11.25242	2.27408
z	16.08934	-12.50530	3.58405
μ [Debye]			10.82480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75100518	Eh
Final Single Point Energy	-1781.78066536
CPCM Dielectric	-0.05912915	Eh
Nuclear Repulsion	3172.27819873	Eh
Dispersion correction	-0.029660178	Eh

Report data

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