metazosulfuron_CONF74_water

Title:	metazosulfuron_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429904
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF74_water
Cl	-4.081342	2.017593	1.022334
S	-1.121643	-1.841167	-1.564277
O	-1.525949	2.424193	-1.029003
O	0.956936	1.941328	0.057835
O	-0.741842	-0.959639	-2.649065
O	-1.615620	-3.169414	-1.843325
O	-0.834534	-2.900100	1.144593
O	4.740351	0.206862	3.151585
O	3.797655	0.415323	-1.458626
N	-3.530261	-1.458246	-0.237783
N	-4.260863	-0.518582	0.338196
N	0.219575	-1.919100	-0.607894
N	-0.066273	1.035428	0.179257
N	1.217588	-2.017761	1.484313
N	3.014845	-0.870564	2.275433
N	2.531080	-0.841894	-0.032938
C	-2.322858	-0.982727	-0.602172
C	-2.269118	0.350085	-0.241695
C	-0.574444	3.501583	-0.932521
C	-1.181104	1.317310	-0.372158
C	0.802279	2.880524	-0.996603
C	-3.519616	0.565426	0.338614
C	-0.832418	4.317347	0.315838
C	-4.100339	-2.787224	-0.389467
C	0.137342	-2.319900	0.701458
C	2.303085	-1.200157	1.222136
C	4.061029	-0.076765	2.050558
C	3.547926	-0.019932	-0.237303
C	4.383527	0.402641	0.790964
C	5.893583	1.034097	3.054326
C	2.953446	-0.006521	-2.529480
H	-0.736181	4.112646	-1.820514
H	1.582225	3.628255	-0.859775
H	0.954736	2.391369	-1.964955
H	-0.686746	3.742675	1.230989
H	-1.848549	4.710202	0.316756
H	-0.148959	5.166178	0.340140
H	-3.442375	-3.536207	0.037411
H	-4.293569	-3.009709	-1.434723
H	-5.038834	-2.790269	0.152449
H	1.032840	-1.332883	-0.865797
H	1.118812	-2.298979	2.451898
H	5.215514	1.061108	0.592846
H	6.289223	1.120061	4.062418
H	5.641675	2.029314	2.684932
H	6.652729	0.586747	2.410807
H	2.988425	-1.087302	-2.665794
H	3.345312	0.478100	-3.419284
H	1.921108	0.308512	-2.379185

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	C22	1.700529
S2	N12	1.649123
S2	O6	1.444341
S2	O5	1.448484
S2	C17	1.762238
O3	C20	1.332499
O3	C19	1.440639
O4	C21	1.420510
O4	N13	1.371989
O7	C25	1.215543
O8	C27	1.324456
O8	C30	1.422576
O9	C31	1.427365
O9	C28	1.320394
N10	N11	1.322308
N10	C24	1.454022
N10	C17	1.347857
N11	C22	1.313210
N12	H41	1.035164
N12	C25	1.371789
N13	C20	1.275290
N14	C26	1.384022
N14	H42	1.012453
N14	C25	1.367875
N15	C26	1.313266
N15	C27	1.332361
N16	C26	1.324970
N16	C28	1.323390
C17	C18	1.381745
C18	C20	1.461615
C18	C22	1.395305
C19	C23	1.513414
C19	H32	1.089995
C19	C21	1.511683
C21	H33	1.089100
C21	H34	1.095546
C23	H36	1.089430
C23	H37	1.090055
C23	H35	1.090399
C24	H39	1.086001
C24	H38	1.084489
C24	H40	1.083723
C27	C29	1.385789
C28	C29	1.390730
C29	H43	1.079366
C30	H44	1.086356
C30	H46	1.091119
C30	H45	1.091039
C31	H47	1.089905
C31	H49	1.089750
C31	H48	1.086355

Solvation input


CPCM Dielectric	-0.05494343Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2350.80442065	Eh
Nuclear Repulsion	3907.44612442	Eh
Electronic Energy	-6258.25054507	Eh
One Electron Energy	-11003.11098726	Eh
Two Electron Energy	4744.86044219	Eh
Potential Energy	-4694.17157123	Eh
Kinetic Energy	2343.36715058	Eh
Virial Ratio	2.00317375
Dispersion correction	-0.033000078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.33590	-21.12217	3.21373
y	12.05116	-9.03708	3.01408
z	-2.95411	2.25670	-0.69742
μ [Debye]			11.33856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80442065	Eh
Final Single Point Energy	-2350.83742073
CPCM Dielectric	-0.05494343	Eh
Nuclear Repulsion	3907.44612442	Eh
Dispersion correction	-0.033000078	Eh

Report data

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