cinosulfuron_CONF1_water

Title:	cinosulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426738
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_CONF1_water
S	-2.334061	-1.638511	-0.447516
O	-1.339462	0.378987	1.382783
O	-2.160583	-2.419989	0.763568
O	-3.031087	-2.232369	-1.571068
O	0.939492	1.994286	0.499116
O	-1.328272	0.046953	-2.671385
O	2.643593	-1.802276	1.793997
O	5.120305	0.733387	-0.973644
N	-0.777423	-1.274537	-0.907446
N	0.843352	-0.079908	-2.061946
N	3.023402	0.304668	-1.536683
N	1.707977	-1.046640	-0.134831
N	3.913313	-0.532027	0.485195
C	-3.096184	-0.098096	-0.071271
C	-2.518835	0.754318	0.881498
C	-4.310208	0.203546	-0.672657
C	-3.206888	1.914864	1.227408
C	-0.580784	1.264719	2.201936
C	-4.979953	1.361808	-0.321997
C	-4.424553	2.203192	0.630935
C	0.013356	2.435558	1.458835
C	-0.492162	-0.405502	-1.919683
C	1.889562	-0.280250	-1.204864
C	1.416332	3.066509	-0.278768
C	2.741182	-1.113032	0.683070
C	3.995873	0.142861	-0.646545
C	1.411102	-2.461651	2.093095
C	6.245973	0.620228	-0.101792
H	-4.734925	-0.461610	-1.410669
H	-2.813139	2.598642	1.965592
H	-0.019836	-1.480561	-0.240777
H	0.213629	0.645387	2.617672
H	-1.179464	1.630809	3.039630
H	-5.925413	1.601871	-0.786464
H	-4.942025	3.108594	0.917897
H	-0.767878	3.047812	0.989721
H	0.494613	3.075935	2.211286
H	1.034046	0.546666	-2.833673
H	2.166830	2.684491	-0.967971
H	0.615908	3.533906	-0.864052
H	1.883248	3.845320	0.335838
H	1.153582	-3.193167	1.328210
H	0.596039	-1.748691	2.215598
H	1.575202	-2.973615	3.036224
H	6.559993	-0.416307	0.010199
H	6.036529	1.046876	0.877603
H	7.040103	1.186988	-0.578403

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	1.759338
S1	N9	1.663471
S1	O3	1.451732
S1	O4	1.449442
O2	C18	1.425175
O2	C15	1.335320
O5	C24	1.407886
O5	C21	1.404817
O6	C22	1.211962
O7	C27	1.429430
O7	C25	1.311007
O8	C28	1.428306
O8	C26	1.311511
N9	C22	1.364265
N9	H31	1.029967
N10	C22	1.381972
N10	C23	1.367217
N10	H38	1.012187
N11	C26	1.328242
N11	C23	1.318266
N12	C23	1.328645
N12	C25	1.319425
N13	C25	1.323107
N13	C26	1.320275
C14	C15	1.402751
C14	C16	1.387987
C15	C17	1.392816
C16	C19	1.383146
C16	H29	1.080499
C17	C20	1.386225
C17	H30	1.080512
C18	C21	1.508663
C18	H33	1.092781
C18	H32	1.089725
C19	C20	1.387255
C19	H34	1.080396
C20	H35	1.081609
C21	H37	1.099033
C21	H36	1.097839
C24	H41	1.096493
C24	H40	1.096219
C24	H39	1.088203
C27	H43	1.089792
C27	H42	1.089257
C27	H44	1.085600
C28	H45	1.088832
C28	H46	1.088628
C28	H47	1.085826

Solvation input


CPCM Dielectric	-0.05659844Eh
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	-1781.75094913	Eh
Nuclear Repulsion	3175.42217771	Eh
Electronic Energy	-4957.17312684	Eh
One Electron Energy	-8758.14356639	Eh
Two Electron Energy	3800.97043955	Eh
Potential Energy	-3557.06125788	Eh
Kinetic Energy	1775.31030874	Eh
Virial Ratio	2.00362790
Dispersion correction	-0.029566423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60618	-6.74654	1.85963
y	17.49420	-14.16511	3.32908
z	12.21310	-9.59148	2.62162
μ [Debye]			11.76221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75094913	Eh
Final Single Point Energy	-1781.78051556
CPCM Dielectric	-0.05659844	Eh
Nuclear Repulsion	3175.42217771	Eh
Dispersion correction	-0.029566423	Eh

Report data

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