cinosulfuron_CONF108_gas

Title:	cinosulfuron_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426912
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_CONF108_gas
S	-1.726364	0.162368	-1.767176
O	-0.683271	1.346778	0.695676
O	-2.590187	-0.576050	-2.652788
O	-1.004553	1.321626	-2.245295
O	-1.509252	4.048885	0.086818
O	-1.867510	-2.512466	-0.432311
O	4.427033	-3.284258	1.908763
O	3.579469	0.524007	-0.315729
N	-0.509750	-0.848354	-1.198108
N	0.321234	-2.608534	0.090541
N	1.964393	-0.989393	-0.160724
N	2.359357	-2.994086	1.014188
N	4.070452	-1.383676	0.817730
C	-2.646143	0.572217	-0.312906
C	-2.022552	1.234288	0.746543
C	-4.002018	0.280716	-0.281658
C	-2.796358	1.631830	1.831093
C	-0.030710	2.528048	1.123973
C	-4.762249	0.681778	0.801220
C	-4.153259	1.361108	1.847170
C	-0.173623	3.641795	0.113498
C	-0.783648	-2.001658	-0.522445
C	1.588087	-2.165537	0.310024
C	-1.877098	4.708719	-1.093788
C	3.580715	-2.548451	1.228623
C	3.216456	-0.654040	0.134460
C	3.988869	-4.546273	2.391647
C	4.911421	0.955481	-0.067407
H	-4.451830	-0.255916	-1.104690
H	-2.345634	2.146411	2.668195
H	0.416690	-0.428158	-1.087280
H	1.021313	2.256946	1.219309
H	-0.379280	2.852665	2.109570
H	-5.819721	0.460632	0.832227
H	-4.741377	1.677274	2.698677
H	0.496677	4.466798	0.404101
H	0.160696	3.278674	-0.865874
H	0.101543	-3.494054	0.522109
H	-1.324380	5.645966	-1.236925
H	-1.723355	4.077859	-1.975298
H	-2.936983	4.947515	-1.019392
H	4.840081	-4.968431	2.918238
H	3.696847	-5.209398	1.577448
H	3.147952	-4.444892	3.077625
H	5.641329	0.278405	-0.510157
H	5.115666	1.035377	1.000015
H	4.991232	1.934269	-0.531986

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	1.768861
S1	N9	1.680936
S1	O4	1.446889
S1	O3	1.440750
O2	C18	1.415865
O2	C15	1.344959
O5	C24	1.401614
O5	C21	1.396545
O6	C22	1.201585
O7	C27	1.420509
O7	C25	1.311585
O8	C28	1.421946
O8	C26	1.312343
N9	C22	1.364423
N9	H31	1.023298
N10	C22	1.401718
N10	C23	1.359903
N10	H38	1.009287
N11	C26	1.329382
N11	C23	1.321561
N12	C23	1.333116
N12	C25	1.317683
N13	C25	1.328675
N13	C26	1.314738
C14	C15	1.396294
C14	C16	1.387208
C15	C17	1.390347
C16	C19	1.382544
C16	H29	1.080595
C17	C20	1.383737
C17	H30	1.081058
C18	C21	1.510601
C18	H33	1.094659
C18	H32	1.090568
C19	C20	1.387937
C19	H34	1.080793
C20	H35	1.082085
C21	H36	1.101990
C21	H37	1.096720
C24	H39	1.097459
C24	H40	1.094843
C24	H41	1.088997
C27	H44	1.089947
C27	H43	1.089923
C27	H42	1.086314
C28	H46	1.089720
C28	H45	1.089599
C28	H47	1.086384

Total SCF energy

	Value	Units
Total Energy	-1781.71909955	Eh
Nuclear Repulsion	3066.71580340	Eh
Electronic Energy	-4848.43490295	Eh
One Electron Energy	-8540.51494747	Eh
Two Electron Energy	3692.08004452	Eh
Potential Energy	-3557.08751460	Eh
Kinetic Energy	1775.36841505	Eh
Virial Ratio	2.00357711
Dispersion correction	-0.025506628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66165	-3.79960	1.86205
y	16.07476	-15.71623	0.35853
z	9.44517	-7.35300	2.09217
μ [Debye]			7.17712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71909955	Eh
Final Single Point Energy	-1781.74460618
Nuclear Repulsion	3066.7158034	Eh
Dispersion correction	-0.025506628	Eh

Report data

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