orthosulfamuron_CONF412_water

Title:	orthosulfamuron_CONF412_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425839
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF412_water
S	0.743743	-1.600569	1.829778
O	0.357157	-1.172752	3.155283
O	0.758218	-2.997652	1.471781
O	2.859995	1.576047	0.573950
O	0.358363	-1.656303	-1.129573
O	-3.558565	1.675545	2.459007
O	-5.258487	2.104505	-1.838028
N	2.233511	-0.977186	1.556612
N	2.349439	1.497033	-1.617635
N	-0.335961	-0.787903	0.851459
N	-1.447991	-0.303175	-1.126417
N	-2.489287	0.690232	0.695689
N	-3.344537	0.901122	-1.493267
C	3.056753	-1.356699	0.467934
C	3.372615	-0.438704	-0.540151
C	2.827835	0.952200	-0.492165
C	3.608258	-2.630430	0.446966
C	4.283035	-0.809141	-1.525825
C	4.479267	-2.995720	-0.566468
C	4.831839	-2.080589	-1.546974
C	1.947452	2.891788	-1.606609
C	1.995250	0.767829	-2.821648
C	-0.419634	-0.970174	-0.500723
C	-2.470409	0.463090	-0.606288
C	-3.493807	1.425188	1.162617
C	-4.339766	1.633604	-1.012235
C	-4.477325	1.939020	0.336914
C	-2.555530	1.133729	3.316476
C	-5.161762	1.809183	-3.229627
H	2.288617	0.013367	1.789421
H	3.380891	-3.329379	1.238799
H	4.570659	-0.096718	-2.287810
H	4.903513	-3.990533	-0.571095
H	5.536358	-2.350686	-2.321400
H	-1.049002	-0.190039	1.294848
H	0.917261	3.012869	-1.265742
H	2.019801	3.282861	-2.619427
H	2.597834	3.484330	-0.969590
H	2.040745	-0.304410	-2.673972
H	0.971336	1.018326	-3.101492
H	2.646237	1.037046	-3.653873
H	-5.295474	2.534527	0.714011
H	-2.806447	1.476753	4.316041
H	-1.562324	1.500640	3.057275
H	-2.565613	0.043715	3.305775
H	-5.208098	0.737362	-3.418814
H	-4.249215	2.214326	-3.665315
H	-6.020570	2.289873	-3.689481
H	-1.479499	-0.441163	-2.127960

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	N10	1.668321
S1	N8	1.637875
S1	O2	1.445489
S1	O3	1.442294
O4	C16	1.235646
O5	C23	1.213056
O6	C28	1.426498
O6	C25	1.321930
O7	C29	1.425875
O7	C26	1.322017
N8	C14	1.416678
N8	H30	1.019035
N9	C21	1.451570
N9	C22	1.451494
N9	C16	1.338801
N10	C23	1.366975
N10	H35	1.030758
N11	C24	1.379505
N11	C23	1.376190
N11	H49	1.011495
N12	C25	1.329377
N12	C24	1.321777
N13	C26	1.326048
N13	C24	1.320115
C14	C15	1.399542
C14	C17	1.388160
C15	C16	1.494557
C15	C18	1.391992
C17	C19	1.385331
C17	H31	1.080382
C18	C20	1.384996
C18	H32	1.082079
C19	C20	1.386782
C19	H33	1.081508
C20	H34	1.081219
C21	H36	1.091854
C21	H37	1.088105
C21	H38	1.086230
C22	H40	1.090624
C22	H41	1.090349
C22	H39	1.083316
C25	C27	1.383155
C26	C27	1.390110
C27	H42	1.079907
C28	H45	1.090113
C28	H44	1.090077
C28	H43	1.086165
C29	H46	1.089376
C29	H47	1.089361
C29	H48	1.086315

Solvation input


CPCM Dielectric	-0.05445620Eh
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	-1800.02058124	Eh
Nuclear Repulsion	3206.28052676	Eh
Electronic Energy	-5006.30110800	Eh
One Electron Energy	-8841.94453190	Eh
Two Electron Energy	3835.64342390	Eh
Potential Energy	-3593.39593942	Eh
Kinetic Energy	1793.37535818	Eh
Virial Ratio	2.00370543
Dispersion correction	-0.028863264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38024	-2.62086	-1.24062
y	11.76892	-9.55562	2.21329
z	-15.44884	11.99233	-3.45650
μ [Debye]			10.89871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02058124	Eh
Final Single Point Energy	-1800.04944451
CPCM Dielectric	-0.0544562	Eh
Nuclear Repulsion	3206.28052676	Eh
Dispersion correction	-0.028863264	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License