nicosulfuron_CONF120_water

Title:	nicosulfuron_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428718
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_CONF120_water
S	0.080876	-2.825336	-0.051865
O	-0.513128	-3.322394	-1.294631
O	-1.242347	-1.982181	0.581532
O	-2.866889	1.275267	0.606295
O	2.779437	-2.044781	0.793093
O	-0.461446	1.868562	-2.905145
O	3.485665	4.122859	-1.964739
N	-4.036833	-0.656107	0.794261
N	0.970626	-1.467792	-0.458530
N	-0.078987	-1.691777	2.534581
N	2.771307	-0.026542	-0.216453
N	1.118983	0.907671	-1.560814
N	3.128754	2.045591	-1.079996
C	-1.078690	-1.335711	1.764995
C	-1.989826	-0.326402	2.067645
C	-3.012638	0.152981	1.085724
C	-1.801335	0.338943	3.267888
C	-0.761585	-0.037519	4.106850
C	0.076628	-1.053453	3.692495
C	-4.254318	-1.955570	1.393837
C	-4.986956	-0.303420	-0.240920
C	2.202727	-1.240638	0.089340
C	2.306360	1.017142	-0.989173
C	0.717222	1.930979	-2.308247
C	2.713412	3.058424	-1.827781
C	1.490129	3.064028	-2.488041
C	-1.284346	0.723496	-2.694831
C	4.743151	4.158554	-1.291966
H	-2.466670	1.144459	3.549565
H	0.574837	-0.728467	-1.060367
H	0.909546	-1.370821	4.306450
H	-4.026054	-2.760448	0.694388
H	-3.661121	-2.090752	2.293160
H	-5.302001	-2.044682	1.680911
H	-4.726384	0.643027	-0.701667
H	-5.992081	-0.224299	0.174679
H	-4.997404	-1.074507	-1.012825
H	3.689827	0.113191	0.183390
H	1.163850	3.895459	-3.095122
H	-1.566519	0.622025	-1.646200
H	-0.805828	-0.191887	-3.044131
H	-2.181470	0.893862	-3.283242
H	5.186408	5.115094	-1.553802
H	5.400891	3.356082	-1.623595
H	4.622406	4.103724	-0.210671
H	-0.599189	0.456288	5.053451

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	1.692046
S1	N9	1.673307
S1	O2	1.464368
O3	C14	1.358415
O4	C16	1.229073
O5	C22	1.214293
O6	C27	1.425683
O6	C24	1.322664
O7	C28	1.426593
O7	C25	1.322178
N8	C21	1.448696
N8	C20	1.447548
N8	C16	1.337367
N9	C22	1.367418
N9	H30	1.032210
N10	C19	1.331330
N10	C14	1.310897
N11	C23	1.379329
N11	C22	1.375072
N11	H38	1.011474
N12	C24	1.329371
N12	C23	1.322355
N13	C25	1.325716
N13	C23	1.319958
C14	C15	1.393008
C15	C16	1.496703
C15	C17	1.385206
C17	C18	1.388042
C17	H29	1.082067
C18	C19	1.380729
C18	H46	1.079940
C19	H31	1.082320
C20	H32	1.090487
C20	H34	1.089951
C20	H33	1.085789
C21	H37	1.091110
C21	H36	1.090531
C21	H35	1.084411
C24	C26	1.383297
C25	C26	1.390106
C26	H39	1.079946
C27	H40	1.090663
C27	H41	1.090374
C27	H42	1.086317
C28	H45	1.089396
C28	H44	1.089294
C28	H43	1.086280

Solvation input


CPCM Dielectric	-0.05246496Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68101486	Eh
Nuclear Repulsion	3002.33722020	Eh
Electronic Energy	-4763.01823506	Eh
One Electron Energy	-8382.91473514	Eh
Two Electron Energy	3619.89650008	Eh
Potential Energy	-3515.11140121	Eh
Kinetic Energy	1754.43038635	Eh
Virial Ratio	2.00356277
Dispersion correction	-0.025455742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89989	12.95213	-0.94775
y	9.15919	-7.56261	1.59658
z	0.60498	0.56456	1.16954
μ [Debye]			5.57756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68101486	Eh
Final Single Point Energy	-1760.7064706
CPCM Dielectric	-0.05246496	Eh
Nuclear Repulsion	3002.3372202	Eh
Dispersion correction	-0.025455742	Eh

Report data

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