imazosulfuron_CONF186_water

Title:	imazosulfuron_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427200
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF186_water
Cl	0.623225	0.742177	-2.440102
S	1.460517	1.534350	0.765592
O	2.174345	1.608458	2.021640
O	1.112095	2.749358	0.060778
O	0.892784	-1.143547	1.785717
O	-5.649827	-1.895038	0.096529
O	-3.747711	2.266028	-0.684564
N	3.421420	-0.304154	-0.023071
N	2.777550	-0.762738	-2.123487
N	-0.003258	0.776566	0.979484
N	-1.302439	-1.129783	1.247512
N	-3.471342	-1.518072	0.680720
N	-2.511765	0.598768	0.273523
C	2.313318	0.474027	-0.299891
C	3.667254	-1.033016	-1.166827
C	1.968049	0.136989	-1.593804
C	4.188231	-0.436983	1.095505
C	4.747509	-1.923950	-1.196428
C	5.235606	-1.301002	1.073902
C	5.524846	-2.054890	-0.081972
C	-0.072215	-0.535201	1.368744
C	-2.478508	-0.649434	0.707335
C	-4.612041	-1.079290	0.165704
C	-3.663264	1.024980	-0.236921
C	-4.780390	0.213285	-0.317246
C	-5.509971	-3.238898	0.552976
C	-2.596014	3.104161	-0.617691
H	3.935261	0.159375	1.954014
H	4.932383	-2.486624	-2.099564
H	-0.850924	1.194786	0.566540
H	5.841383	-1.398418	1.961979
H	6.362718	-2.737174	-0.080660
H	-1.332591	-2.092067	1.558237
H	-5.715983	0.558008	-0.731934
H	-4.751842	-3.778986	-0.013115
H	-6.477228	-3.704967	0.387870
H	-5.268109	-3.281889	1.614231
H	-2.265915	3.255646	0.410138
H	-2.903295	4.059857	-1.032262
H	-1.775271	2.709345	-1.217758

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.700301
S2	C14	1.728239
S2	N10	1.662114
S2	O4	1.447206
S2	O3	1.446616
O5	C21	1.214568
O6	C26	1.426136
O6	C23	1.321828
O7	C27	1.425954
O7	C24	1.322012
N8	C14	1.382058
N8	C15	1.378351
N8	C17	1.362665
N9	C15	1.334100
N9	C16	1.321122
N10	C21	1.370041
N10	H30	1.031488
N11	C22	1.380458
N11	C21	1.371742
N11	H33	1.011657
N12	C23	1.326260
N12	C22	1.319454
N13	C24	1.329722
N13	C22	1.321857
C14	C16	1.380948
C15	C18	1.400568
C17	C19	1.357936
C17	H28	1.075488
C18	C20	1.365068
C18	H29	1.080016
C19	C20	1.409983
C19	H31	1.079415
C20	H32	1.080529
C23	C25	1.390084
C24	C25	1.383211
C25	H34	1.079877
C26	H35	1.089456
C26	H37	1.089315
C26	H36	1.086309
C27	H40	1.090678
C27	H38	1.090113
C27	H39	1.086115

Solvation input


CPCM Dielectric	-0.04100791Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52470662	Eh
Nuclear Repulsion	2973.56645350	Eh
Electronic Energy	-5078.09116012	Eh
One Electron Energy	-8801.59256230	Eh
Two Electron Energy	3723.50140218	Eh
Potential Energy	-4202.58701042	Eh
Kinetic Energy	2098.06230380	Eh
Virial Ratio	2.00308018
Dispersion correction	-0.022565526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78309	10.07435	-0.70874
y	-8.20489	6.23623	-1.96866
z	6.33602	-6.05755	0.27846
μ [Debye]			5.36523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52470662	Eh
Final Single Point Energy	-2104.54727215
CPCM Dielectric	-0.04100791	Eh
Nuclear Repulsion	2973.5664535	Eh
Dispersion correction	-0.022565526	Eh

Report data

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