cinosulfuron_CONF396_gas

Title:	cinosulfuron_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426847
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_CONF396_gas
S	-2.221518	-0.337751	-1.891400
O	-1.373487	1.781980	-0.079586
O	-2.994633	-1.412242	-2.460403
O	-1.669505	0.703169	-2.723705
O	1.403060	3.910239	0.759643
O	-1.998809	-2.475784	0.187789
O	4.551712	-2.359220	1.851441
O	3.244412	0.618505	-1.244601
N	-0.873875	-0.975605	-1.105119
N	0.224341	-2.295551	0.481930
N	1.734375	-0.789691	-0.433583
N	2.378198	-2.371462	1.191949
N	3.967091	-0.864444	0.317630
C	-3.153839	0.357232	-0.556473
C	-2.617851	1.397334	0.213664
C	-4.420498	-0.138077	-0.301666
C	-3.388992	1.935747	1.238211
C	-0.739406	2.793240	0.672590
C	-5.185745	0.409806	0.715179
C	-4.664056	1.442472	1.475193
C	0.621849	3.010601	0.022757
C	-0.976798	-1.937725	-0.145793
C	1.482758	-1.789052	0.393949
C	2.127942	3.319586	1.800922
C	3.592166	-1.866018	1.106415
C	2.999078	-0.374984	-0.425169
C	4.243928	-3.436171	2.725473
C	4.567738	1.136995	-1.301633
H	-4.799556	-0.957052	-0.895875
H	-3.007564	2.736840	1.855927
H	0.023826	-0.512983	-1.259769
H	-0.635913	2.483038	1.720163
H	-1.317860	3.723326	0.654128
H	-6.175703	0.025276	0.914836
H	-5.251400	1.874967	2.274468
H	1.122057	2.042713	-0.105060
H	0.481240	3.432778	-0.974131
H	0.113289	-3.039107	1.155462
H	1.492939	2.855507	2.565923
H	2.821646	2.550529	1.436006
H	2.711819	4.102374	2.283430
H	3.894760	-4.311174	2.177448
H	3.485610	-3.156970	3.456880
H	5.173391	-3.672365	3.235657
H	5.283338	0.375373	-1.609384
H	4.881101	1.540532	-0.338899
H	4.535490	1.932999	-2.039680

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	1.770382
S1	N9	1.685597
S1	O4	1.442555
S1	O3	1.440834
O2	C18	1.410842
O2	C15	1.335062
O5	C21	1.400943
O5	C24	1.399495
O6	C22	1.202203
O7	C27	1.420734
O7	C25	1.311122
O8	C28	1.422419
O8	C26	1.310984
N9	C22	1.362562
N9	H31	1.021667
N10	C22	1.401717
N10	C23	1.359373
N10	H38	1.009383
N11	C26	1.330987
N11	C23	1.321682
N12	C23	1.333348
N12	C25	1.317766
N13	C25	1.328872
N13	C26	1.314675
C14	C15	1.400788
C14	C16	1.383721
C15	C17	1.390771
C16	C19	1.385551
C16	H29	1.080504
C17	C20	1.387541
C17	H30	1.081115
C18	C21	1.523989
C18	H32	1.097427
C18	H33	1.095450
C19	C20	1.384261
C19	H34	1.080622
C20	H35	1.082065
C21	H36	1.096974
C21	H37	1.091691
C24	H40	1.098106
C24	H39	1.097189
C24	H41	1.089258
C27	H43	1.089934
C27	H42	1.089899
C27	H44	1.086267
C28	H46	1.089906
C28	H45	1.089432
C28	H47	1.085991

Total SCF energy

	Value	Units
Total Energy	-1781.71864366	Eh
Nuclear Repulsion	3050.41694035	Eh
Electronic Energy	-4832.13558401	Eh
One Electron Energy	-8506.88434007	Eh
Two Electron Energy	3674.74875606	Eh
Potential Energy	-3557.07119926	Eh
Kinetic Energy	1775.35255560	Eh
Virial Ratio	2.00358582
Dispersion correction	-0.025013297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02906	-12.19750	1.83156
y	13.63598	-13.32470	0.31128
z	15.71989	-13.23790	2.48199
μ [Debye]			7.88030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71864366	Eh
Final Single Point Energy	-1781.74365696
Nuclear Repulsion	3050.41694035	Eh
Dispersion correction	-0.025013297	Eh

Report data

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