nicosulfuron_CONF132_gas

Title:	nicosulfuron_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428763
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF132_gas
S	0.013052	-2.723122	-0.107233
O	-0.574750	-3.283933	-1.312790
O	-1.291710	-1.750236	0.436006
O	-3.459707	1.148050	0.548111
O	2.791682	-2.130269	0.603193
O	-0.381822	2.262578	-2.631688
O	3.818065	4.087078	-1.886634
N	-4.247145	-0.955168	0.848702
N	0.974415	-1.423435	-0.570787
N	-0.058135	-1.244513	2.291687
N	2.864977	-0.086153	-0.348363
N	1.202708	1.063835	-1.502872
N	3.337227	1.996229	-1.112900
C	-1.156047	-1.079090	1.593402
C	-2.202586	-0.229682	1.963395
C	-3.362319	0.045009	1.052676
C	-2.031059	0.490095	3.131431
C	-0.884675	0.307599	3.895285
C	0.072986	-0.572193	3.429037
C	-4.181064	-2.253678	1.473616
C	-5.304811	-0.793628	-0.121587
C	2.233152	-1.286079	-0.048806
C	2.434887	1.033929	-1.019929
C	0.836841	2.173136	-2.139068
C	2.960292	3.089742	-1.757549
C	1.694918	3.248226	-2.308729
C	-1.311145	1.217049	-2.377648
C	5.112449	3.942841	-1.324806
H	-2.794168	1.191752	3.442623
H	0.589390	-0.644417	-1.117493
H	0.990123	-0.745549	3.978790
H	-3.832811	-3.018986	0.776834
H	-3.523898	-2.246568	2.338731
H	-5.175237	-2.538373	1.823010
H	-5.207543	-1.536711	-0.916588
H	-5.261963	0.197890	-0.559595
H	-6.280858	-0.925644	0.350229
H	3.810464	-0.028179	-0.001655
H	1.396459	4.147234	-2.825290
H	-2.234235	1.523237	-2.861353
H	-1.500381	1.094482	-1.311422
H	-0.982165	0.268776	-2.806320
H	5.072011	3.809792	-0.243321
H	5.636756	4.866050	-1.556722
H	5.651173	3.099951	-1.758442
H	-0.735212	0.846514	4.819552

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	O3	1.715815
S1	N9	1.681751
S1	O2	1.453750
O3	C14	1.344770
O4	C16	1.216869
O5	C22	1.204041
O6	C27	1.421727
O6	C24	1.317503
O7	C28	1.418409
O7	C25	1.321785
N8	C21	1.444373
N8	C20	1.442571
N8	C16	1.350880
N9	C22	1.369580
N9	H30	1.026645
N10	C19	1.327694
N10	C14	1.311632
N11	C22	1.388798
N11	C23	1.374977
N11	H38	1.008719
N12	C24	1.330095
N12	C23	1.323780
N13	C25	1.324169
N13	C23	1.322453
C14	C15	1.397724
C15	C16	1.499948
C15	C17	1.382682
C17	C18	1.389595
C17	H29	1.082358
C18	C19	1.381498
C18	H46	1.080295
C19	H31	1.083246
C20	H32	1.092008
C20	H34	1.091562
C20	H33	1.086435
C21	H35	1.092547
C21	H37	1.092111
C21	H36	1.084802
C24	C26	1.385965
C25	C26	1.389276
C26	H39	1.078948
C27	H42	1.091425
C27	H41	1.089803
C27	H40	1.086194
C28	H43	1.090388
C28	H45	1.090288
C28	H44	1.086737

Total SCF energy

	Value	Units
Total Energy	-1760.65514410	Eh
Nuclear Repulsion	2987.13193051	Eh
Electronic Energy	-4747.78707460	Eh
One Electron Energy	-8351.35630551	Eh
Two Electron Energy	3603.56923091	Eh
Potential Energy	-3515.16774853	Eh
Kinetic Energy	1754.51260443	Eh
Virial Ratio	2.00350099
Dispersion correction	-0.025145451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30445	12.90314	-0.40131
y	7.60189	-6.54108	1.06081
z	1.82334	-0.95896	0.86438
μ [Debye]			3.62463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6551441	Eh
Final Single Point Energy	-1760.68028955
Nuclear Repulsion	2987.13193051	Eh
Dispersion correction	-0.025145451	Eh

Report data

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