metazosulfuron_CONF14_gas

Title:	metazosulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430003
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_CONF14_gas
Cl	-3.817802	1.809281	-2.167027
S	-1.406109	-1.481947	1.579761
O	-1.792388	2.736134	0.076845
O	0.880596	2.116856	0.248332
O	-1.985640	-2.747672	1.946569
O	-1.193965	-0.440691	2.557826
O	-0.645758	-2.903784	-0.901397
O	3.608361	0.601334	2.123333
O	5.509291	-0.323348	-2.013099
N	-3.437067	-1.404036	-0.301908
N	-4.043781	-0.609242	-1.166884
N	0.086514	-1.719475	0.897820
N	-0.063887	1.155142	-0.001664
N	1.468473	-2.112598	-0.924726
N	2.531339	-0.759311	0.640285
N	3.486056	-1.221795	-1.466366
C	-2.378788	-0.798761	0.271043
C	-2.292467	0.474670	-0.262862
C	-0.830006	3.787927	0.050324
C	-1.287823	1.504599	-0.032552
C	0.384187	3.308106	0.817235
C	-3.372355	0.517470	-1.153083
C	-1.466088	5.018955	0.648460
C	-3.952127	-2.750822	-0.132560
C	0.229782	-2.292257	-0.338869
C	2.535487	-1.322927	-0.554631
C	3.571221	0.007879	0.945186
C	4.524514	-0.466336	-1.142590
C	4.633539	0.194407	0.075135
C	2.524961	0.405817	3.020815
C	5.398318	-0.972853	-3.269382
H	-0.548373	3.976537	-0.992424
H	0.118148	3.155386	1.872061
H	1.197779	4.032635	0.767508
H	-2.370185	5.291602	0.105933
H	-0.776500	5.861196	0.592364
H	-1.730327	4.861397	1.694356
H	-4.355347	-2.891450	0.866163
H	-3.167590	-3.478187	-0.314684
H	-4.742806	-2.866109	-0.866060
H	0.838474	-1.087703	1.201226
H	1.547035	-2.517317	-1.845492
H	5.482934	0.811401	0.324058
H	2.414920	-0.642793	3.301026
H	1.581824	0.763126	2.607182
H	2.770891	0.985439	3.906569
H	5.333512	-2.055937	-3.162268
H	6.303769	-0.716316	-3.812856
H	4.528154	-0.627049	-3.828155

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	1.701553
S2	C17	1.767934
S2	O6	1.444240
S2	N12	1.658127
S2	O5	1.439606
O3	C19	1.425886
O3	C20	1.335377
O4	C21	1.410372
O4	N13	1.370927
O7	C25	1.207051
O8	C27	1.319696
O8	C30	1.420372
O9	C28	1.322126
O9	C31	1.418597
N10	C17	1.347065
N10	C24	1.451826
N10	N11	1.322113
N11	C22	1.311672
N12	H41	1.027927
N12	C25	1.370403
N13	C20	1.273222
N14	C25	1.381977
N14	C26	1.378067
N14	H42	1.008851
N15	C26	1.321175
N15	C27	1.327742
N16	C28	1.324366
N16	C26	1.321011
C17	C18	1.383522
C18	C20	1.457088
C18	C22	1.400173
C19	C23	1.509237
C19	H32	1.096455
C19	C21	1.514148
C21	H33	1.098525
C21	H34	1.090572
C23	H37	1.090204
C23	H36	1.089976
C23	H35	1.089065
C24	H40	1.084660
C24	H39	1.085231
C24	H38	1.086191
C27	C29	1.385749
C28	C29	1.389720
C29	H43	1.078942
C30	H46	1.086740
C30	H45	1.090078
C30	H44	1.090968
C31	H47	1.090295
C31	H48	1.086746
C31	H49	1.090410

Total SCF energy

	Value	Units
Total Energy	-2350.77917106	Eh
Nuclear Repulsion	3870.01032395	Eh
Electronic Energy	-6220.78949502	Eh
One Electron Energy	-10927.32548863	Eh
Two Electron Energy	4706.53599361	Eh
Potential Energy	-4694.25227027	Eh
Kinetic Energy	2343.47309921	Eh
Virial Ratio	2.00311763
Dispersion correction	-0.031219624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.65448	-17.12970	1.52479
y	9.61694	-8.11687	1.50007
z	5.32137	-5.65752	-0.33615
μ [Debye]			5.50356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77917106	Eh
Final Single Point Energy	-2350.81039068
Nuclear Repulsion	3870.01032395	Eh
Dispersion correction	-0.031219624	Eh

Report data

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