azimsulfuron_CONF25_water

Title:	azimsulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427265
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF25_water
S	-1.998395	0.817588	-1.289386
O	-2.625663	2.037702	-1.742027
O	-1.889521	-0.302525	-2.196818
O	-1.022813	2.723243	0.698176
O	5.581852	1.189759	1.078996
O	3.111942	-1.025822	-2.167308
N	-3.818400	0.915663	0.791348
N	-0.444933	1.128606	-0.808515
N	-4.280800	0.211276	1.807575
N	-1.787298	-3.191795	1.129753
N	-0.487020	-1.859879	-0.039694
N	-0.694807	-3.779598	0.726940
N	1.144721	2.113743	0.572036
N	0.092637	-3.012610	0.034390
N	3.359435	1.664336	0.825944
N	2.109680	0.525075	-0.819971
C	-2.804156	0.270367	0.172375
C	-2.607192	-0.927344	0.842539
C	-3.568571	-0.896492	1.857319
C	-1.639916	-1.979223	0.631287
C	-4.427449	2.201293	0.501751
C	-0.166609	2.034097	0.180680
C	2.249517	1.393912	0.164363
C	-0.348450	-5.141992	1.071028
C	4.433612	0.980057	0.457170
C	3.196431	-0.148811	-1.181664
C	4.420724	0.037346	-0.563981
C	5.632735	2.138601	2.141604
C	1.862190	-1.195648	-2.835436
H	-3.752605	-1.634800	2.620910
H	0.305182	0.486317	-1.102570
H	-3.676839	2.981593	0.449645
H	-5.105761	2.416947	1.319423
H	-4.992204	2.165637	-0.425444
H	-1.258820	-5.682199	1.303750
H	0.312964	-5.149577	1.933753
H	0.146339	-5.607223	0.224958
H	5.304400	-0.510375	-0.856215
H	4.961278	1.869480	2.956208
H	5.395672	3.144229	1.795878
H	6.657094	2.118051	2.502694
H	2.042229	-1.935814	-3.609846
H	1.526805	-0.269632	-3.302683
H	1.092756	-1.568604	-2.160510
H	1.314687	2.774233	1.319103

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	1.756544
S1	N8	1.655661
S1	O3	1.445662
S1	O2	1.444655
O4	C22	1.214829
O5	C28	1.425491
O5	C25	1.322535
O6	C29	1.427276
O6	C26	1.322037
N7	C21	1.451775
N7	C17	1.352119
N7	N9	1.320111
N8	C22	1.369629
N8	H31	1.030377
N9	C19	1.317913
N10	C20	1.319288
N10	N12	1.304342
N11	C20	1.339264
N11	N14	1.292393
N12	C24	1.447231
N12	N14	1.299217
N13	C23	1.380191
N13	C22	1.370799
N13	H45	1.011556
N15	C25	1.325929
N15	C23	1.320127
N16	C26	1.328899
N16	C23	1.320358
C17	C18	1.386516
C18	C20	1.444541
C18	C19	1.398206
C19	H30	1.077979
C21	H34	1.086237
C21	H33	1.084067
C21	H32	1.083973
C24	H36	1.087116
C24	H37	1.084938
C24	H35	1.083862
C25	C27	1.389827
C26	C27	1.383864
C27	H38	1.079945
C28	H40	1.089501
C28	H39	1.089431
C28	H41	1.086333
C29	H43	1.090096
C29	H44	1.089335
C29	H42	1.086265

Solvation input


CPCM Dielectric	-0.04545350Eh
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	-1826.99177835	Eh
Nuclear Repulsion	3200.72480001	Eh
Electronic Energy	-5027.71657836	Eh
One Electron Energy	-8867.10902789	Eh
Two Electron Energy	3839.39244953	Eh
Potential Energy	-3647.56382693	Eh
Kinetic Energy	1820.57204858	Eh
Virial Ratio	2.00352622
Dispersion correction	-0.025268840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.56262	-7.23099	2.33163
y	-4.35894	2.43633	-1.92261
z	4.84266	-3.16742	1.67524
μ [Debye]			8.78278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99177835	Eh
Final Single Point Energy	-1827.01704719
CPCM Dielectric	-0.0454535	Eh
Nuclear Repulsion	3200.72480001	Eh
Dispersion correction	-0.025268840	Eh

Report data

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