cinosulfuron_CONF264_gas

Title:	cinosulfuron_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426866
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF264_gas
S	-2.203139	-1.575336	-0.233551
O	-1.009402	0.925605	0.730475
O	-1.872146	-1.933630	1.127619
O	-3.022379	-2.436211	-1.048531
O	-0.046034	1.113639	3.446733
O	-1.386425	-0.577813	-2.974282
O	2.994192	-1.219500	1.508595
O	5.168890	0.522804	-2.015489
N	-0.703209	-1.374402	-0.948704
N	0.808425	-0.453957	-2.458728
N	3.016295	0.038877	-2.249572
N	1.845966	-0.872832	-0.420540
N	4.126143	-0.354397	-0.199732
C	-2.922440	0.044557	-0.269445
C	-2.259321	1.140391	0.298776
C	-4.186576	0.181759	-0.816275
C	-2.915179	2.367384	0.331396
C	-0.230054	1.978690	1.255265
C	-4.829090	1.408442	-0.783420
C	-4.189683	2.489268	-0.203250
C	-0.484283	2.224084	2.725887
C	-0.518897	-0.796972	-2.172633
C	1.925845	-0.434216	-1.676578
C	-0.351654	1.180901	4.810649
C	2.975258	-0.810074	0.267033
C	4.079915	0.051338	-1.456458
C	1.791694	-1.726493	2.086901
C	6.358166	0.572369	-1.239564
H	-4.661660	-0.674514	-1.273309
H	-2.450772	3.240506	0.767196
H	0.095038	-1.382218	-0.308063
H	-0.369152	2.903338	0.686331
H	0.806503	1.668648	1.114631
H	-5.816313	1.515039	-1.209581
H	-4.681022	3.452613	-0.166383
H	0.060094	3.136479	3.018316
H	-1.551600	2.422958	2.905812
H	0.940440	-0.081640	-3.388101
H	-1.432150	1.243162	4.988321
H	0.019298	0.271219	5.279635
H	0.122970	2.040384	5.301371
H	1.414512	-2.588903	1.537579
H	1.013371	-0.966692	2.143736
H	2.064503	-2.033681	3.092145
H	7.117060	0.986871	-1.897280
H	6.662902	-0.419065	-0.905387
H	6.241553	1.211525	-0.364504

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	C14	1.772776
S1	N9	1.673801
S1	O3	1.445930
S1	O4	1.440990
O2	C18	1.411303
O2	C15	1.339699
O5	C24	1.399355
O5	C21	1.394550
O6	C22	1.201364
O7	C27	1.427404
O7	C25	1.307465
O8	C28	1.420878
O8	C26	1.311740
N9	C22	1.365796
N9	H31	1.023563
N10	C22	1.400462
N10	C23	1.364103
N10	H38	1.009843
N11	C26	1.326828
N11	C23	1.319553
N12	C23	1.332815
N12	C25	1.323630
N13	C25	1.322894
N13	C26	1.321408
C14	C15	1.401233
C14	C16	1.384156
C15	C17	1.391663
C16	C19	1.385155
C16	H29	1.080643
C17	C20	1.387466
C17	H30	1.080712
C18	C21	1.512475
C18	H32	1.094536
C18	H33	1.091034
C19	C20	1.383338
C19	H34	1.080549
C20	H35	1.082038
C21	H36	1.101964
C21	H37	1.100495
C24	H41	1.097628
C24	H39	1.096775
C24	H40	1.088611
C27	H42	1.089849
C27	H43	1.089181
C27	H44	1.085958
C28	H47	1.089885
C28	H46	1.089715
C28	H45	1.086426

Total SCF energy

	Value	Units
Total Energy	-1781.71891802	Eh
Nuclear Repulsion	3092.58033565	Eh
Electronic Energy	-4874.29925367	Eh
One Electron Energy	-8591.33140973	Eh
Two Electron Energy	3717.03215607	Eh
Potential Energy	-3557.07793799	Eh
Kinetic Energy	1775.35901998	Eh
Virial Ratio	2.00358232
Dispersion correction	-0.026553968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09517	-3.90186	1.19331
y	15.62100	-13.27682	2.34418
z	21.01067	-19.49664	1.51403
μ [Debye]			7.71445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71891802	Eh
Final Single Point Energy	-1781.74547199
Nuclear Repulsion	3092.58033565	Eh
Dispersion correction	-0.026553968	Eh

Report data

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