amidosulfuron_CONF147_water

Title:	amidosulfuron_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429010
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF147_water
S	2.170665	0.723823	1.779877
S	2.315093	-0.676649	-0.767895
O	2.231789	2.127660	2.133808
O	0.888806	0.047615	1.768878
O	2.301052	-1.910929	-0.018673
O	3.117247	-0.560529	-1.958761
O	1.066756	1.662670	-2.057113
O	-5.378781	0.814358	-0.113237
O	-2.464870	-2.696132	0.744066
N	2.786143	0.598014	0.210077
N	0.730846	-0.378694	-1.108611
N	-1.034815	1.081275	-1.476487
N	-3.204270	0.952188	-0.805154
N	-1.734018	-0.841111	-0.373679
C	3.957505	1.395352	-0.177702
C	3.322682	-0.171232	2.775604
C	0.311309	0.843646	-1.579830
C	-2.029794	0.353895	-0.853222
C	-4.175175	0.276059	-0.205826
C	-2.714698	-1.503302	0.232850
C	-3.993113	-0.986683	0.345767
C	-5.596437	2.123626	-0.635373
C	-1.135957	-3.211018	0.675395
H	3.799834	1.839915	-1.155037
H	4.869571	0.803832	-0.173616
H	4.069674	2.209693	0.531241
H	3.338936	-1.212371	2.464807
H	4.310414	0.273198	2.674230
H	2.991708	-0.095921	3.810537
H	-1.325450	1.979002	-1.841699
H	-4.791224	-1.523605	0.836646
H	-5.430619	2.161629	-1.711302
H	-6.637840	2.351042	-0.426081
H	-4.963669	2.862789	-0.145469
H	-0.431879	-2.572140	1.208985
H	-1.170631	-4.180274	1.164221
H	-0.809102	-3.348107	-0.355458
H	0.016578	-0.957359	-0.634641

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	C16	1.766278
S1	N10	1.690832
S1	O4	1.449324
S1	O3	1.449055
S2	N10	1.674241
S2	N11	1.647636
S2	O5	1.443945
S2	O6	1.440520
O7	C17	1.212147
O8	C22	1.426248
O8	C19	1.321744
O9	C23	1.426826
O9	C20	1.321590
N10	C15	1.469085
N11	C17	1.375563
N11	H38	1.034253
N12	C18	1.381131
N12	C17	1.370838
N12	H30	1.011811
N13	C19	1.326273
N13	C18	1.318961
N14	C20	1.329702
N14	C18	1.321168
C15	H25	1.087096
C15	H26	1.085511
C15	H24	1.085210
C16	H29	1.089175
C16	H28	1.087846
C16	H27	1.086660
C19	C21	1.389935
C20	C21	1.383470
C21	H31	1.079921
C22	H34	1.089387
C22	H32	1.089295
C22	H33	1.086297
C23	H35	1.090234
C23	H37	1.090085
C23	H36	1.086099

Solvation input


CPCM Dielectric	-0.04753165Eh
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	-1948.89471910	Eh
Nuclear Repulsion	2615.00581609	Eh
Electronic Energy	-4563.90053519	Eh
One Electron Energy	-7878.92899736	Eh
Two Electron Energy	3315.02846217	Eh
Potential Energy	-3891.36630381	Eh
Kinetic Energy	1942.47158471	Eh
Virial Ratio	2.00330668
Dispersion correction	-0.022034714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78891	1.17553	-0.61338
y	0.43590	-0.77359	-0.33770
z	5.67090	-4.20083	1.47007
μ [Debye]			4.13882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.8947191	Eh
Final Single Point Energy	-1948.91675382
CPCM Dielectric	-0.04753165	Eh
Nuclear Repulsion	2615.00581609	Eh
Dispersion correction	-0.022034714	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License