mesosulfuron_CONF313_water

Title:	mesosulfuron_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428841
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF313_water
S	0.292741	-0.119055	-1.360627
S	5.603187	2.108192	-1.005189
O	1.381684	-0.840988	-1.984307
O	-0.653497	0.603662	-2.191157
O	-1.543790	3.386603	-0.478120
O	7.049045	2.090891	-1.187092
O	4.924349	3.383036	-0.809571
O	-2.028880	1.388585	0.403761
O	1.044046	-2.047341	0.743169
O	-4.972817	-4.633935	2.541781
O	-5.008175	-1.480023	-0.861226
N	5.214794	1.128738	0.269362
N	-0.647252	-1.179912	-0.500100
N	-1.056836	-2.768371	1.140258
N	-3.005744	-3.703826	1.839919
N	-3.030979	-2.095244	0.112586
C	0.982409	1.010827	-0.179841
C	2.946395	1.806105	0.953395
C	4.386802	1.641461	1.349297
C	2.319457	0.865131	0.144560
C	0.235090	2.092575	0.287765
C	2.212858	2.890894	1.408094
C	0.872924	3.034376	1.080903
C	-1.233515	2.227639	0.063805
C	4.878219	1.302577	-2.405834
C	-0.138322	-1.997800	0.471244
C	-2.428155	-2.850640	1.014383
C	-2.935652	3.667867	-0.668014
C	-4.324350	-3.801148	1.744963
C	-4.353242	-2.207251	0.027627
C	-5.076661	-3.064297	0.838257
C	-4.234175	-5.412457	3.480658
C	-4.278109	-0.589422	-1.702859
H	4.452546	0.896438	2.142730
H	4.765995	2.573722	1.772018
H	2.886174	0.027360	-0.236767
H	2.688718	3.644082	2.022647
H	0.324246	3.887606	1.455652
H	5.991242	0.551144	0.566669
H	-1.671880	-1.129266	-0.595761
H	3.799063	1.249010	-2.282580
H	5.292844	0.302187	-2.505469
H	5.114623	1.889238	-3.292399
H	-3.469724	3.676262	0.281020
H	-3.394565	2.943797	-1.340308
H	-2.979620	4.654532	-1.117781
H	-6.150706	-3.154115	0.769976
H	-3.527904	-6.077653	2.985204
H	-4.972336	-6.007184	4.011214
H	-3.700496	-4.785452	4.193980
H	-3.551202	-1.119913	-2.318166
H	-5.016611	-0.128045	-2.352340
H	-3.780344	0.188374	-1.124314
H	-0.655379	-3.365223	1.851327

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	C17	1.773846
S1	N13	1.658165
S1	O4	1.451712
S1	O3	1.447743
S2	C25	1.770989
S2	N12	1.653681
S2	O7	1.457503
S2	O6	1.457358
O5	C28	1.432637
O5	C24	1.316492
O8	C24	1.205067
O9	C26	1.214245
O10	C32	1.425896
O10	C29	1.322483
O11	C33	1.426363
O11	C30	1.322066
N12	C19	1.454206
N12	H39	1.012362
N13	C26	1.368013
N13	H40	1.030329
N14	C27	1.379539
N14	C26	1.372963
N14	H54	1.011444
N15	C29	1.325598
N15	C27	1.320244
N16	C30	1.329715
N16	C27	1.321839
C17	C21	1.395464
C17	C20	1.383532
C18	C19	1.502870
C18	C20	1.390215
C18	C22	1.386216
C19	H35	1.091600
C19	H34	1.090375
C20	H36	1.080943
C21	C24	1.491711
C21	C23	1.386683
C22	C23	1.386746
C22	H37	1.082317
C23	H38	1.081428
C25	H43	1.089062
C25	H41	1.087492
C25	H42	1.087484
C28	H45	1.089430
C28	H44	1.089022
C28	H46	1.085233
C29	C31	1.389618
C30	C31	1.383829
C31	H47	1.079955
C32	H48	1.089394
C32	H50	1.089393
C32	H49	1.086311
C33	H51	1.090145
C33	H53	1.089702
C33	H52	1.086315

Solvation input


CPCM Dielectric	-0.06891563Eh
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	-2407.87417412	Eh
Nuclear Repulsion	4077.19868699	Eh
Electronic Energy	-6485.07286111	Eh
One Electron Energy	-11418.76641445	Eh
Two Electron Energy	4933.69355335	Eh
Potential Energy	-4807.47815630	Eh
Kinetic Energy	2399.60398219	Eh
Virial Ratio	2.00344648
Dispersion correction	-0.032737331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33075	5.80131	-2.52944
y	1.35076	-1.99532	-0.64456
z	4.49442	-1.95283	2.54159
μ [Debye]			9.26038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87417412	Eh
Final Single Point Energy	-2407.90691145
CPCM Dielectric	-0.06891563	Eh
Nuclear Repulsion	4077.19868699	Eh
Dispersion correction	-0.032737331	Eh

Report data

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