flazasulfuron_CONF132_gas

Title:	flazasulfuron_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428987
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF132_gas
S	-1.350098	0.995041	-0.415857
F	-3.632963	1.399322	2.374039
F	-4.028498	1.906211	0.315884
F	-5.467820	0.785975	1.443575
O	-1.113879	1.827683	0.744111
O	-1.966330	1.490450	-1.614553
O	-0.283048	-0.709677	-2.738766
O	6.255512	-1.192400	-1.025691
O	3.526296	1.115210	1.938244
N	0.136370	0.354180	-0.750527
N	-1.723189	-1.595860	-0.138517
N	1.814655	-0.742844	-1.914426
N	4.030584	-0.971170	-1.470934
N	2.647005	0.194903	0.043693
C	-2.292000	-0.449967	0.149292
C	-3.515730	-0.342770	0.814799
C	-4.141182	-1.532815	1.160533
C	-4.157006	0.956631	1.232324
C	-3.550558	-2.742832	0.842003
C	0.468580	-0.382567	-1.864783
C	-2.331253	-2.723452	0.191503
C	2.866695	-0.488405	-1.069416
C	5.065197	-0.736777	-0.678719
C	3.696457	0.427608	0.825191
C	4.967222	-0.025778	0.512620
C	6.378418	-1.905812	-2.245853
C	2.229223	1.604037	2.252995
H	0.879699	0.522583	-0.062010
H	-5.090483	-1.520998	1.676902
H	-4.027019	-3.678145	1.098527
H	-1.819930	-3.640396	-0.074504
H	2.058304	-1.270668	-2.738944
H	5.820372	0.163355	1.145481
H	6.091487	-1.295255	-3.102349
H	7.429316	-2.170832	-2.325235
H	5.773402	-2.812869	-2.247617
H	1.511929	0.794551	2.395117
H	1.848746	2.282048	1.488532
H	2.339642	2.147472	3.187095

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	C15	1.815109
S1	N10	1.652965
S1	O5	1.447279
S1	O6	1.435982
F2	C18	1.331957
F3	C18	1.325926
F4	C18	1.338650
O7	C20	1.198245
O8	C26	1.418752
O8	C23	1.320921
O9	C27	1.421414
O9	C24	1.319333
N10	C20	1.376490
N10	H28	1.027109
N11	C21	1.322921
N11	C15	1.311278
N12	C20	1.394339
N12	C22	1.373160
N12	H32	1.008857
N13	C23	1.323997
N13	C22	1.322466
N14	C24	1.329000
N14	C22	1.324457
C15	C16	1.397106
C16	C18	1.507980
C16	C17	1.388139
C17	C19	1.383633
C17	H29	1.080717
C19	C21	1.382111
C19	H30	1.080569
C21	H31	1.083050
C23	C25	1.390830
C24	C25	1.384956
C25	H33	1.078957
C26	H36	1.090321
C26	H34	1.090273
C26	H35	1.086703
C27	H37	1.090861
C27	H38	1.090351
C27	H39	1.086304

Total SCF energy

	Value	Units
Total Energy	-1850.41191504	Eh
Nuclear Repulsion	2857.62460692	Eh
Electronic Energy	-4708.03652196	Eh
One Electron Energy	-8226.18520449	Eh
Two Electron Energy	3518.14868252	Eh
Potential Energy	-3694.61346565	Eh
Kinetic Energy	1844.20155061	Eh
Virial Ratio	2.00336751
Dispersion correction	-0.019898011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.78431	-32.62759	1.15672
y	-13.64326	11.43938	-2.20388
z	-3.23065	4.24954	1.01890
μ [Debye]			6.83608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41191504	Eh
Final Single Point Energy	-1850.43181305
Nuclear Repulsion	2857.62460692	Eh
Dispersion correction	-0.019898011	Eh

Report data

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