cinosulfuron_CONF91_gas

Title:	cinosulfuron_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426825
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_CONF91_gas
S	-2.230021	-1.509406	-0.196677
O	-1.750151	0.977561	1.294334
O	-1.973094	-1.972045	1.150177
O	-2.771451	-2.403383	-1.190710
O	0.938241	1.950125	1.372972
O	-1.339397	0.006329	-2.668156
O	3.000398	-1.768707	1.544281
O	5.286987	0.468255	-1.614118
N	-0.735138	-0.953045	-0.692440
N	0.839544	0.051323	-2.075223
N	3.088096	0.282125	-1.845805
N	1.863412	-0.894839	-0.215534
N	4.191395	-0.680285	0.010114
C	-3.246374	-0.063573	-0.165534
C	-2.918078	1.029542	0.645729
C	-4.407565	-0.068546	-0.918924
C	-3.805226	2.100078	0.707214
C	-1.331063	2.090402	2.051550
C	-5.280236	1.005110	-0.857495
C	-4.974976	2.077163	-0.037943
C	0.096466	1.877787	2.484673
C	-0.500371	-0.292950	-1.861497
C	1.963026	-0.197216	-1.347103
C	2.293595	1.983427	1.717322
C	3.004860	-1.100088	0.415301
C	4.163420	0.000944	-1.123084
C	1.758660	-2.259936	2.037942
C	6.491312	0.213600	-0.905220
H	-4.622401	-0.914032	-1.556286
H	-3.600270	2.957954	1.331468
H	0.045609	-1.092993	-0.048100
H	-1.962069	2.210402	2.940046
H	-1.393198	3.012516	1.462958
H	-6.186457	1.001153	-1.446048
H	-5.650297	2.920244	0.024453
H	0.335590	2.663472	3.218182
H	0.194111	0.915579	3.010003
H	0.994190	0.570986	-2.927021
H	2.870094	2.063370	0.796747
H	2.537544	2.849016	2.347330
H	2.615738	1.082633	2.254676
H	1.295291	-2.962773	1.345421
H	1.052518	-1.453202	2.240696
H	1.995838	-2.772644	2.965487
H	6.469998	0.646987	0.094721
H	7.277525	0.682435	-1.490309
H	6.687974	-0.854427	-0.814809

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	1.767591
S1	N9	1.670327
S1	O3	1.447087
S1	O4	1.442374
O2	C18	1.409761
O2	C15	1.336953
O5	C24	1.398810
O5	C21	1.396316
O6	C22	1.201762
O7	C27	1.423700
O7	C25	1.312123
O8	C28	1.420487
O8	C26	1.312211
N9	C22	1.362914
N9	H31	1.021922
N10	C22	1.399848
N10	C23	1.361669
N10	H38	1.009715
N11	C26	1.325787
N11	C23	1.320702
N12	C23	1.333060
N12	C25	1.320221
N13	C26	1.322495
N13	C25	1.322224
C14	C15	1.400295
C14	C16	1.384191
C15	C17	1.391711
C16	C19	1.384942
C16	H29	1.080385
C17	C20	1.387119
C17	H30	1.080579
C18	C21	1.506864
C18	H32	1.096355
C18	H33	1.095717
C19	C20	1.383527
C19	H34	1.080577
C20	H35	1.082006
C21	H36	1.101143
C21	H37	1.100614
C24	H40	1.098028
C24	H41	1.097249
C24	H39	1.089128
C27	H43	1.091130
C27	H42	1.090081
C27	H44	1.086031
C28	H45	1.090028
C28	H47	1.089739
C28	H46	1.086401

Total SCF energy

	Value	Units
Total Energy	-1781.72114102	Eh
Nuclear Repulsion	3116.26444312	Eh
Electronic Energy	-4897.98558414	Eh
One Electron Energy	-8638.74332820	Eh
Two Electron Energy	3740.75774406	Eh
Potential Energy	-3557.08712723	Eh
Kinetic Energy	1775.36598620	Eh
Virial Ratio	2.00357963
Dispersion correction	-0.027868902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94084	-8.70070	1.24014
y	13.05111	-11.25963	1.79149
z	15.86189	-14.17340	1.68849
μ [Debye]			7.00649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72114102	Eh
Final Single Point Energy	-1781.74900993
Nuclear Repulsion	3116.26444312	Eh
Dispersion correction	-0.027868902	Eh

Report data

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