cyclosulfamuron_CONF117_gas

Title:	cyclosulfamuron_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428241
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF117_gas
S	-0.859723	1.361201	-1.744038
O	-3.581823	-1.534246	-1.833614
O	-0.860833	2.717680	-1.246436
O	-0.765019	1.080815	-3.148176
O	0.077172	-1.496626	-1.496494
O	3.488987	3.125238	1.082509
O	6.007503	-0.726918	1.698229
N	-2.180681	0.536439	-1.223941
N	0.416745	0.679053	-0.906321
N	1.958326	-0.972399	-0.364666
N	2.700525	1.108770	0.359932
N	3.978082	-0.851550	0.667146
C	-4.863997	-2.769882	-0.332044
C	-4.591909	-4.121041	-0.960154
C	-5.735365	-3.311725	-1.436027
C	-3.923315	-1.669994	-0.668779
C	-3.409060	-0.772344	0.395907
C	-2.551372	0.314945	0.093259
C	-3.752835	-0.986695	1.733716
C	-2.117249	1.148751	1.126538
C	-3.297107	-0.176622	2.751980
C	-2.482078	0.899001	2.434066
C	0.751394	-0.647146	-0.976053
C	2.912235	-0.193546	0.243877
C	3.653374	1.821963	0.950982
C	4.916979	-0.127288	1.256138
C	4.816960	1.248373	1.435349
C	2.307084	3.723533	0.570047
C	6.131241	-2.128532	1.514965
H	-5.298873	-2.792817	0.655404
H	-3.720779	-4.195149	-1.597236
H	-4.780556	-4.990246	-0.344536
H	-6.736320	-3.610114	-1.154671
H	-5.654350	-2.837287	-2.404246
H	-4.388098	-1.818872	1.995662
H	-1.513288	2.015492	0.908115
H	-2.510565	-0.187696	-1.873559
H	-3.580026	-0.374774	3.776093
H	-2.129810	1.562873	3.212666
H	2.186500	-1.953884	-0.414677
H	5.591472	1.827477	1.913844
H	2.400305	4.785108	0.780362
H	1.410517	3.340418	1.059494
H	2.208390	3.581414	-0.506827
H	7.092601	-2.396130	1.945123
H	6.116364	-2.401356	0.459475
H	5.338749	-2.675283	2.026512
H	1.076973	1.312664	-0.445252

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	N9	1.672264
S1	N8	1.641848
S1	O3	1.444868
S1	O4	1.434987
O2	C16	1.221427
O5	C23	1.202934
O6	C28	1.420376
O6	C25	1.320170
O7	C29	1.418950
O7	C26	1.320698
N8	C18	1.386177
N8	H37	1.027229
N9	C23	1.369546
N9	H48	1.024670
N10	C23	1.391499
N10	C24	1.373637
N10	H40	1.008899
N11	C25	1.328874
N11	C24	1.324506
N12	C26	1.324007
N12	C24	1.322178
C13	C14	1.514657
C13	C15	1.507201
C13	C16	1.485943
C13	H30	1.079211
C14	C15	1.479506
C14	H31	1.081773
C14	H32	1.081707
C15	H33	1.081715
C15	H34	1.081251
C16	C17	1.484517
C17	C18	1.417541
C17	C19	1.397806
C18	C20	1.396911
C19	C21	1.378683
C19	H35	1.079210
C20	C22	1.380255
C20	H36	1.078757
C21	C22	1.386473
C21	H38	1.080794
C22	H39	1.082145
C25	C27	1.384756
C26	C27	1.390886
C27	H41	1.078975
C28	H43	1.090948
C28	H44	1.090686
C28	H42	1.086215
C29	H46	1.090281
C29	H47	1.090257
C29	H45	1.086673

Total SCF energy

	Value	Units
Total Energy	-1782.70819335	Eh
Nuclear Repulsion	3058.65668117	Eh
Electronic Energy	-4841.36487452	Eh
One Electron Energy	-8521.70940835	Eh
Two Electron Energy	3680.34453382	Eh
Potential Energy	-3558.90487074	Eh
Kinetic Energy	1776.19667738	Eh
Virial Ratio	2.00366599
Dispersion correction	-0.024666767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19589	6.85978	0.66388
y	-10.91211	9.97108	-0.94103
z	10.35426	-7.83779	2.51646
μ [Debye]			7.03434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70819335	Eh
Final Single Point Energy	-1782.73286012
Nuclear Repulsion	3058.65668117	Eh
Dispersion correction	-0.024666767	Eh

Report data

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