metazosulfuron_CONF10_gas

Title:	metazosulfuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430005
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_CONF10_gas
Cl	-3.808922	1.798951	-2.170754
S	-1.406209	-1.485852	1.587260
O	-1.780092	2.726611	0.074496
O	0.890994	2.098481	0.247257
O	-1.990871	-2.747610	1.960731
O	-1.192866	-0.440354	2.560931
O	-0.648152	-2.908154	-0.895398
O	3.595887	0.596018	2.139135
O	5.491820	-0.292355	-2.007917
N	-3.434459	-1.410830	-0.298161
N	-4.039218	-0.617247	-1.165547
N	0.086655	-1.731368	0.908547
N	-0.056805	1.139840	-0.002291
N	1.464673	-2.112499	-0.919206
N	2.523967	-0.761901	0.650305
N	3.475630	-1.206173	-1.461330
C	-2.375456	-0.805917	0.273870
C	-2.286885	0.465987	-0.263130
C	-0.813862	3.774902	0.048040
C	-1.279476	1.493375	-0.034171
C	0.397787	3.290744	0.816423
C	-3.366388	0.508760	-1.153769
C	-1.445656	5.009239	0.644098
C	-3.951990	-2.756122	-0.124511
C	0.227384	-2.297752	-0.331799
C	2.528348	-1.318804	-0.547892
C	3.559611	0.009851	0.957349
C	4.510037	-0.445622	-1.135940
C	4.618465	0.208098	0.085579
C	2.515136	0.389299	3.037277
C	5.381840	-0.936360	-3.267116
H	-0.530552	3.961179	-0.994698
H	0.129242	3.137332	1.870530
H	1.213768	4.012703	0.769421
H	-2.348730	5.284248	0.101132
H	-0.752996	5.848941	0.586457
H	-1.710518	4.854880	1.690474
H	-3.162957	-3.484347	-0.279752
H	-4.725928	-2.881403	-0.873620
H	-4.377251	-2.884875	0.866933
H	0.840851	-1.099651	1.209362
H	1.542712	-2.510332	-1.843057
H	5.464810	0.828438	0.336551
H	2.410080	-0.661879	3.310012
H	1.569461	0.745536	2.628388
H	2.760344	0.963308	3.926910
H	4.508175	-0.593040	-3.821914
H	5.323854	-2.020405	-3.165237
H	6.284424	-0.671502	-3.811491

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	1.701378
S2	C17	1.768260
S2	O6	1.444513
S2	N12	1.658183
S2	O5	1.439911
O3	C19	1.425908
O3	C20	1.335401
O4	C21	1.410211
O4	N13	1.370981
O7	C25	1.206979
O8	C27	1.319669
O8	C30	1.420357
O9	C28	1.322018
O9	C31	1.418598
N10	C17	1.347081
N10	C24	1.451828
N10	N11	1.322069
N11	C22	1.311766
N12	H41	1.028770
N12	C25	1.370786
N13	C20	1.273157
N14	C25	1.382118
N14	C26	1.378126
N14	H42	1.008891
N15	C26	1.321301
N15	C27	1.327568
N16	C28	1.324505
N16	C26	1.320757
C17	C18	1.383457
C18	C20	1.456990
C18	C22	1.400141
C19	C23	1.509317
C19	H32	1.096479
C19	C21	1.514237
C21	H33	1.098541
C21	H34	1.090532
C23	H37	1.090358
C23	H36	1.090046
C23	H35	1.089029
C24	H39	1.084361
C24	H38	1.084889
C24	H40	1.086455
C27	C29	1.385805
C28	C29	1.389682
C29	H43	1.078939
C30	H46	1.086766
C30	H45	1.090136
C30	H44	1.091053
C31	H48	1.090365
C31	H49	1.086808
C31	H47	1.090394

Total SCF energy

	Value	Units
Total Energy	-2350.77904875	Eh
Nuclear Repulsion	3873.32069183	Eh
Electronic Energy	-6224.09974058	Eh
One Electron Energy	-10933.94594554	Eh
Two Electron Energy	4709.84620496	Eh
Potential Energy	-4694.25107975	Eh
Kinetic Energy	2343.47203100	Eh
Virial Ratio	2.00311803
Dispersion correction	-0.031313204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.65531	-17.12216	1.53315
y	9.64956	-8.14658	1.50299
z	5.34201	-5.68202	-0.34001
μ [Debye]			5.52520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77904875	Eh
Final Single Point Energy	-2350.81036195
Nuclear Repulsion	3873.32069183	Eh
Dispersion correction	-0.031313204	Eh

Report data

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