cinosulfuron_CONF148_gas

Title:	cinosulfuron_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426898
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_CONF148_gas
S	-2.262040	-1.555298	-0.201689
O	-1.533090	0.909446	1.251004
O	-1.991538	-1.975450	1.155478
O	-2.932643	-2.435312	-1.125635
O	1.220639	1.480336	2.063329
O	-1.370014	-0.287012	-2.800852
O	2.947427	-1.620795	1.578650
O	5.185206	0.770957	-1.423061
N	-0.745325	-1.165069	-0.790976
N	0.805153	-0.168358	-2.208078
N	3.004642	0.316320	-1.872584
N	1.828852	-0.946602	-0.277953
N	4.088527	-0.415715	0.096835
C	-3.114478	-0.005508	-0.216496
C	-2.669518	1.071455	0.561748
C	-4.255500	0.099010	-0.993816
C	-3.417883	2.245905	0.552132
C	-1.127503	1.935600	2.131545
C	-4.993516	1.270533	-0.993084
C	-4.569249	2.333653	-0.216238
C	0.099473	1.511035	2.897212
C	-0.526247	-0.540716	-1.983338
C	1.909483	-0.275393	-1.417064
C	2.425251	1.468261	2.784080
C	2.946777	-0.978497	0.435403
C	4.052580	0.209942	-1.068654
C	1.743308	-2.241880	2.013081
C	5.239287	1.473907	-2.654781
H	-4.560690	-0.740743	-1.601183
H	-3.113763	3.104387	1.133311
H	0.045449	-1.270958	-0.149661
H	-1.923498	2.149640	2.854427
H	-0.911405	2.859407	1.582519
H	-5.885119	1.350080	-1.598349
H	-5.133992	3.256574	-0.206422
H	0.231114	2.247704	3.704651
H	-0.076366	0.540022	3.382646
H	0.946082	0.332736	-3.072734
H	2.517493	0.591815	3.435985
H	3.247592	1.446201	2.071520
H	2.532392	2.364845	3.408375
H	0.939753	-1.517997	2.152494
H	1.981993	-2.705428	2.966048
H	1.408109	-3.009706	1.315172
H	5.020168	0.823628	-3.501697
H	6.257837	1.843478	-2.734752
H	4.544221	2.313579	-2.671117

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	1.768818
S1	N9	1.673309
S1	O3	1.446237
S1	O4	1.441461
O2	C18	1.411682
O2	C15	1.338951
O5	C24	1.403823
O5	C21	1.397611
O6	C22	1.201931
O7	C27	1.422807
O7	C25	1.311320
O8	C28	1.419224
O8	C26	1.312701
N9	C22	1.363649
N9	H31	1.023631
N10	C22	1.400637
N10	C23	1.362609
N10	H38	1.009250
N11	C23	1.325517
N11	C26	1.325064
N12	C25	1.326518
N12	C23	1.324612
N13	C26	1.323293
N13	C25	1.317173
C14	C15	1.401250
C14	C16	1.384587
C15	C17	1.392651
C16	C19	1.384606
C16	H29	1.080380
C17	C20	1.386988
C17	H30	1.080393
C18	C21	1.507306
C18	H32	1.096348
C18	H33	1.096151
C19	C20	1.383371
C19	H34	1.080569
C20	H35	1.082042
C21	H36	1.100894
C21	H37	1.099742
C24	H41	1.097764
C24	H39	1.096196
C24	H40	1.088335
C27	H42	1.090478
C27	H44	1.090409
C27	H43	1.086275
C28	H47	1.090153
C28	H45	1.090020
C28	H46	1.086472

Total SCF energy

	Value	Units
Total Energy	-1781.72052754	Eh
Nuclear Repulsion	3119.76864747	Eh
Electronic Energy	-4901.48917501	Eh
One Electron Energy	-8645.77877534	Eh
Two Electron Energy	3744.28960033	Eh
Potential Energy	-3557.07961853	Eh
Kinetic Energy	1775.35909099	Eh
Virial Ratio	2.00358318
Dispersion correction	-0.027504267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24332	-6.50865	0.73468
y	15.08819	-12.82011	2.26808
z	13.05398	-12.31233	0.74165
μ [Debye]			6.34635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72052754	Eh
Final Single Point Energy	-1781.74803181
Nuclear Repulsion	3119.76864747	Eh
Dispersion correction	-0.027504267	Eh

Report data

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