imazosulfuron_CONF187_gas

Title:	imazosulfuron_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427232
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF187_gas
Cl	1.055707	1.008678	-2.793270
S	1.464505	1.586400	0.598244
O	2.159162	1.702948	1.856473
O	1.064283	2.751018	-0.152749
O	0.918140	-1.111176	1.727508
O	-5.718690	-1.853743	0.540767
O	-3.774819	2.102484	-0.921956
N	3.412895	-0.301168	-0.051137
N	3.089327	-0.586935	-2.251808
N	0.023243	0.769842	0.816607
N	-1.304078	-1.066196	1.327073
N	-3.509074	-1.459205	0.941374
N	-2.531601	0.558456	0.206999
C	2.379916	0.533601	-0.430065
C	3.813218	-0.952923	-1.201210
C	2.225961	0.299527	-1.785417
C	3.994724	-0.543652	1.156198
C	4.870134	-1.873328	-1.135429
C	5.016354	-1.435768	1.223597
C	5.466453	-2.109066	0.068048
C	-0.038597	-0.499014	1.320278
C	-2.495793	-0.623640	0.800004
C	-4.666662	-1.063191	0.432658
C	-3.697077	0.938831	-0.306581
C	-4.834310	0.152727	-0.221140
C	-5.561487	-3.106199	1.188996
C	-2.602721	2.899624	-1.035430
H	3.606314	-0.011964	2.006974
H	5.173267	-2.367920	-2.046287
H	-0.826685	1.166387	0.401058
H	5.473313	-1.623011	2.183613
H	6.281659	-2.815101	0.142269
H	-1.337322	-1.991749	1.727321
H	-5.781341	0.459720	-0.637172
H	-6.540843	-3.576018	1.159268
H	-5.245354	-2.988866	2.225715
H	-4.838513	-3.739641	0.674412
H	-2.222657	3.207039	-0.060272
H	-2.902154	3.782718	-1.592523
H	-1.808581	2.386068	-1.579283

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.699458
S2	C14	1.733142
S2	N10	1.670834
S2	O4	1.442395
S2	O3	1.441968
O5	C21	1.206617
O6	C26	1.419000
O6	C23	1.320387
O7	C27	1.422013
O7	C24	1.318643
N8	C15	1.381199
N8	C14	1.381112
N8	C17	1.361977
N9	C15	1.327299
N9	C16	1.322398
N10	C21	1.366567
N10	H30	1.025820
N11	C21	1.386789
N11	C22	1.376169
N11	H33	1.008936
N12	C23	1.325002
N12	C22	1.320944
N13	C24	1.329204
N13	C22	1.322985
C14	C16	1.384006
C15	C18	1.403048
C17	C19	1.357992
C17	H28	1.075813
C18	C20	1.363644
C18	H29	1.079895
C19	C20	1.411103
C19	H31	1.079584
C20	H32	1.080997
C23	C25	1.390688
C24	C25	1.385120
C25	H34	1.078979
C26	H37	1.090292
C26	H36	1.090180
C26	H35	1.086624
C27	H40	1.090951
C27	H38	1.090819
C27	H39	1.086217

Total SCF energy

	Value	Units
Total Energy	-2104.50264997	Eh
Nuclear Repulsion	2951.92755764	Eh
Electronic Energy	-5056.43020761	Eh
One Electron Energy	-8757.40519863	Eh
Two Electron Energy	3700.97499102	Eh
Potential Energy	-4202.61794371	Eh
Kinetic Energy	2098.11529374	Eh
Virial Ratio	2.00304433
Dispersion correction	-0.022051022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.43511	11.56672	-0.86839
y	-9.44632	7.99034	-1.45598
z	8.41159	-7.95281	0.45877
μ [Debye]			4.46406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50264997	Eh
Final Single Point Energy	-2104.524701
Nuclear Repulsion	2951.92755764	Eh
Dispersion correction	-0.022051022	Eh

Report data

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