cinosulfuron_CONF90_gas

Title:	cinosulfuron_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426826
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_CONF90_gas
S	-2.242139	-1.520144	-0.193479
O	-1.738356	0.976275	1.274848
O	-1.985971	-1.980218	1.154439
O	-2.790288	-2.414745	-1.183277
O	0.954783	1.960421	1.337040
O	-1.351373	0.000570	-2.660885
O	2.988829	-1.790578	1.543679
O	5.270604	0.489496	-1.586964
N	-0.744535	-0.973266	-0.693000
N	0.827799	0.044366	-2.068213
N	3.073930	0.288276	-1.829316
N	1.852052	-0.910500	-0.213019
N	4.177496	-0.681996	0.022304
C	-3.250285	-0.068262	-0.166364
C	-2.910616	1.029482	0.633920
C	-4.417359	-0.073583	-0.910728
C	-3.791495	2.105438	0.692771
C	-1.312147	2.089214	2.027974
C	-5.284033	1.004960	-0.851417
C	-4.966670	2.082566	-0.043694
C	0.118078	1.875469	2.451853
C	-0.511501	-0.303630	-1.856926
C	1.950326	-0.202760	-1.338311
C	2.311242	2.002676	1.676269
C	2.992722	-1.113458	0.419829
C	4.148463	0.009411	-1.104724
C	1.748577	-2.292215	2.030272
C	6.473089	0.239544	-0.873046
H	-4.641332	-0.923282	-1.539361
H	-3.577219	2.967572	1.308024
H	0.037847	-1.119225	-0.051650
H	-1.937492	2.210796	2.920253
H	-1.376443	3.011084	1.439194
H	-6.194909	1.000769	-1.432743
H	-5.636976	2.929826	0.016376
H	0.359311	2.654812	3.191223
H	0.220218	0.908773	2.967847
H	0.983057	0.573286	-2.914197
H	2.882860	2.099319	0.754273
H	2.549285	2.863215	2.315442
H	2.644324	1.099147	2.201999
H	1.986122	-2.811562	2.954060
H	1.290498	-2.991687	1.330889
H	1.037780	-1.491035	2.238352
H	7.258558	0.720432	-1.449280
H	6.678817	-0.827364	-0.790357
H	6.441779	0.664193	0.130353

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	1.767782
S1	N9	1.670753
S1	O3	1.447126
S1	O4	1.442386
O2	C18	1.409782
O2	C15	1.337091
O5	C24	1.398872
O5	C21	1.396460
O6	C22	1.201779
O7	C27	1.423600
O7	C25	1.312077
O8	C28	1.420607
O8	C26	1.312340
N9	C22	1.362880
N9	H31	1.022133
N10	C22	1.399810
N10	C23	1.361578
N10	H38	1.009728
N11	C26	1.325677
N11	C23	1.320866
N12	C23	1.332980
N12	C25	1.320158
N13	C26	1.322527
N13	C25	1.322072
C14	C15	1.400311
C14	C16	1.384257
C15	C17	1.391795
C16	C19	1.384881
C16	H29	1.080431
C17	C20	1.387062
C17	H30	1.080613
C18	C21	1.506952
C18	H32	1.096358
C18	H33	1.095737
C19	C20	1.383608
C19	H34	1.080580
C20	H35	1.082020
C21	H36	1.101016
C21	H37	1.100538
C24	H40	1.098059
C24	H41	1.097133
C24	H39	1.089111
C27	H44	1.091063
C27	H43	1.090061
C27	H42	1.086063
C28	H47	1.090008
C28	H46	1.089704
C28	H45	1.086398

Total SCF energy

	Value	Units
Total Energy	-1781.72108601	Eh
Nuclear Repulsion	3118.27829637	Eh
Electronic Energy	-4899.99938238	Eh
One Electron Energy	-8642.76403868	Eh
Two Electron Energy	3742.76465630	Eh
Potential Energy	-3557.08666477	Eh
Kinetic Energy	1775.36557876	Eh
Virial Ratio	2.00357983
Dispersion correction	-0.027936828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07222	-8.81785	1.25437
y	13.11771	-11.32624	1.79147
z	15.72805	-14.04881	1.67924
μ [Debye]			7.00849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72108601	Eh
Final Single Point Energy	-1781.74902284
Nuclear Repulsion	3118.27829637	Eh
Dispersion correction	-0.027936828	Eh

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