metsulfuron-methyl_CONF31_gas

Title:	metsulfuron-methyl_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426241
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF31_gas
S	1.681571	0.737136	1.589043
O	1.698196	-0.562503	2.223980
O	2.067979	1.927736	2.300796
O	2.656251	-2.847012	-0.146754
O	0.720446	-1.741884	-0.323083
O	0.375881	2.931334	0.017907
O	-5.608932	0.111636	-1.423471
N	0.113746	0.907588	1.040717
N	-1.605797	1.878143	-0.190311
N	-2.208174	-0.244059	0.533822
N	-3.624845	1.043101	-0.829394
N	-4.264261	-1.129795	-0.159953
C	2.658965	0.635256	0.103541
C	2.775547	-0.565454	-0.597725
C	3.394776	1.750708	-0.259911
C	3.665470	-0.627607	-1.661675
C	4.255776	1.678919	-1.344220
C	4.395263	0.490106	-2.038443
C	1.920359	-1.760392	-0.317033
C	-0.296165	1.970370	0.287135
C	-2.500651	0.849069	-0.148274
C	-3.118736	-1.217062	0.482746
C	-4.463366	0.025480	-0.789708
C	1.955440	-4.055774	0.123394
C	-2.787085	-2.474326	1.207811
C	-5.898327	1.303081	-2.138753
H	3.299045	2.666263	0.305021
H	-0.504283	0.087152	1.096445
H	3.784324	-1.553355	-2.208286
H	4.824912	2.551275	-1.634397
H	5.077432	0.425357	-2.875436
H	-2.720163	-2.279557	2.279096
H	-1.808116	-2.832746	0.889187
H	-3.540066	-3.236182	1.030755
H	1.284096	-4.324071	-0.692667
H	2.716773	-4.822208	0.236307
H	-6.879925	1.149052	-2.577858
H	-5.924374	2.172393	-1.481465
H	-5.169305	1.485596	-2.928511
H	1.379995	-3.976038	1.045579
H	-1.892173	2.673264	-0.742115

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.781122
S1	N8	1.669668
S1	O2	1.446542
S1	O3	1.439942
O4	C24	1.423103
O4	C19	1.323357
O5	C19	1.200071
O6	C20	1.203155
O7	C26	1.419478
O7	C23	1.312021
N8	C20	1.365803
N8	H28	1.028679
N9	C20	1.396996
N9	C21	1.364377
N9	H41	1.009315
N10	C22	1.333592
N10	C21	1.321259
N11	C21	1.328678
N11	C23	1.319183
N12	C23	1.330750
N12	C22	1.316399
C13	C14	1.395374
C13	C15	1.384828
C14	C19	1.495998
C14	C16	1.388458
C15	C17	1.386435
C15	H27	1.080071
C16	C18	1.387024
C16	H29	1.081628
C17	C18	1.383719
C17	H30	1.081260
C18	H31	1.081714
C22	C25	1.488766
C24	H35	1.090248
C24	H40	1.089917
C24	H36	1.086185
C25	H32	1.090901
C25	H33	1.090122
C25	H34	1.085704
C26	H39	1.090185
C26	H38	1.090142
C26	H37	1.086312

Total SCF energy

	Value	Units
Total Energy	-1666.00848867	Eh
Nuclear Repulsion	2657.44591287	Eh
Electronic Energy	-4323.45440154	Eh
One Electron Energy	-7565.43029483	Eh
Two Electron Energy	3241.97589329	Eh
Potential Energy	-3326.18127322	Eh
Kinetic Energy	1660.17278455	Eh
Virial Ratio	2.00351512
Dispersion correction	-0.021341859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31906	4.98359	-0.33547
y	-10.00631	9.20578	-0.80054
z	-7.95172	6.06277	-1.88895
μ [Debye]			5.28396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00848867	Eh
Final Single Point Energy	-1666.02983053
Nuclear Repulsion	2657.44591287	Eh
Dispersion correction	-0.021341859	Eh

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