metazosulfuron_CONF3_water

Title:	metazosulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429924
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_CONF3_water
Cl	-3.668211	1.634555	-2.416888
S	-1.507602	-1.441348	1.614243
O	-1.755287	2.592164	0.153956
O	0.916982	2.031700	-0.126649
O	-2.065804	-2.700889	2.047666
O	-1.382472	-0.342202	2.549450
O	-0.630208	-3.014126	-0.676021
O	5.381305	-0.153401	-1.905660
O	3.426578	0.818444	2.191614
N	-3.500101	-1.458845	-0.324964
N	-4.040466	-0.703970	-1.266168
N	0.019578	-1.667023	1.027969
N	-0.037599	1.062887	-0.324999
N	1.455910	-2.153643	-0.731568
N	3.413230	-1.158486	-1.321301
N	2.442993	-0.685509	0.776391
C	-2.434124	-0.852273	0.234297
C	-2.275080	0.373408	-0.383862
C	-0.788309	3.606021	0.495847
C	-1.256108	1.400871	-0.164543
C	0.447036	3.355727	-0.337576
C	-3.318855	0.392541	-1.308933
C	-0.541549	3.599035	1.987715
C	-4.096863	-2.755244	-0.047031
C	0.226441	-2.324920	-0.157815
C	2.478004	-1.284072	-0.399557
C	4.405325	-0.328009	-1.030490
C	3.428460	0.165901	1.041785
C	4.471977	0.386589	0.159144
C	5.320415	-0.837114	-3.155921
C	2.336527	0.627538	3.092012
H	-1.239039	4.552177	0.194909
H	1.257320	4.021997	-0.046066
H	0.231187	3.512687	-1.399636
H	-1.471623	3.750826	2.534325
H	0.132037	4.415328	2.247807
H	-0.090855	2.667129	2.330634
H	-3.354864	-3.542822	-0.119430
H	-4.858877	-2.917904	-0.800481
H	-4.561168	-2.765930	0.934470
H	0.758246	-1.014219	1.338366
H	1.563391	-2.622274	-1.622549
H	5.277625	1.071876	0.377887
H	5.330678	-1.918761	-3.026121
H	6.211949	-0.534481	-3.698004
H	4.439146	-0.550252	-3.728824
H	2.265570	-0.406640	3.428231
H	1.389731	0.932824	2.646437
H	2.546357	1.265994	3.945606

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	1.700651
S2	C17	1.763435
S2	O6	1.448583
S2	N12	1.651340
S2	O5	1.444261
O3	C20	1.330338
O3	C19	1.442166
O4	C21	1.420699
O4	N13	1.374469
O7	C25	1.215479
O8	C27	1.322478
O8	C30	1.426297
O9	C28	1.322090
O9	C31	1.426665
N10	C17	1.347965
N10	C24	1.453968
N10	N11	1.322004
N11	C22	1.313350
N12	C25	1.371752
N12	H41	1.033504
N13	C20	1.274654
N14	C25	1.367524
N14	C26	1.382411
N14	H42	1.012430
N15	C27	1.326090
N15	C26	1.319103
N16	C26	1.319984
N16	C28	1.329089
C17	C18	1.381922
C18	C22	1.394844
C18	C20	1.463586
C19	H32	1.090382
C19	C23	1.512154
C19	C21	1.511065
C21	H34	1.095079
C21	H33	1.088786
C23	H36	1.089817
C23	H37	1.090489
C23	H35	1.089431
C24	H39	1.083887
C24	H38	1.084474
C24	H40	1.085835
C27	C29	1.389360
C28	C29	1.384444
C29	H43	1.080063
C30	H45	1.086404
C30	H44	1.089456
C30	H46	1.089561
C31	H49	1.086406
C31	H48	1.090027
C31	H47	1.089772

Solvation input


CPCM Dielectric	-0.04770533Eh
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	-2350.80328948	Eh
Nuclear Repulsion	3910.81160235	Eh
Electronic Energy	-6261.61489183	Eh
One Electron Energy	-11009.99143099	Eh
Two Electron Energy	4748.37653916	Eh
Potential Energy	-4694.17474990	Eh
Kinetic Energy	2343.37146042	Eh
Virial Ratio	2.00317143
Dispersion correction	-0.032706039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96038	-17.82922	2.13115
y	7.72662	-5.57272	2.15391
z	8.13467	-8.54174	-0.40707
μ [Debye]			7.77094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80328948	Eh
Final Single Point Energy	-2350.83599552
CPCM Dielectric	-0.04770533	Eh
Nuclear Repulsion	3910.81160235	Eh
Dispersion correction	-0.032706039	Eh

Report data

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