sulfometuron_CONF190_water

Title:	sulfometuron_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426273
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF190_water
S	-1.347324	-0.293015	-1.650441
O	-1.214710	-1.735085	-1.531755
O	-1.650588	0.287821	-2.942138
O	-0.727113	-1.245064	1.335036
O	-0.446885	2.493470	-1.244993
O	-2.446811	-2.671611	1.446518
N	0.104363	0.293344	-1.111035
N	1.604200	1.939096	-0.479430
N	3.711613	1.763135	0.365870
N	2.512341	-0.189016	-0.213549
C	-2.578721	0.254185	-0.496895
C	-2.815018	-0.450763	0.684931
C	-3.392136	1.312125	-0.872357
C	-3.891056	-0.078442	1.478299
C	-4.444796	1.688988	-0.052446
C	-4.695703	0.992550	1.117635
C	0.361754	1.628929	-0.970620
C	-1.985467	-1.593553	1.169709
C	2.650435	1.121295	-0.094011
C	4.741302	1.012721	0.748369
C	3.538741	-0.953022	0.165466
C	4.691914	-0.373770	0.662440
C	5.959901	1.703133	1.256660
C	3.390688	-2.430423	0.039540
C	0.183637	-2.248946	1.792846
H	-3.225403	1.838953	-1.799840
H	-4.096277	-0.619783	2.391896
H	-5.074555	2.518303	-0.341863
H	-5.523615	1.275574	1.752624
H	1.772869	2.930166	-0.370861
H	5.530309	-0.981169	0.973429
H	5.772290	2.757673	1.442699
H	6.316378	1.238769	2.175626
H	6.766137	1.623282	0.525242
H	3.378334	-2.899102	1.024551
H	2.473753	-2.695844	-0.481510
H	4.234172	-2.856136	-0.503325
H	-0.132871	-2.666421	2.747535
H	1.135485	-1.745655	1.924599
H	0.284224	-3.049787	1.060996
H	0.842308	-0.367994	-0.811293

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	C11	1.773819
S1	N7	1.655950
S1	O2	1.453010
S1	O3	1.448386
O4	C25	1.430676
O4	C18	1.316143
O5	C17	1.215158
O6	C18	1.204853
N7	C17	1.367389
N7	H41	1.035266
N8	C19	1.382734
N8	C17	1.371548
N8	H30	1.011166
N9	C20	1.330295
N9	C19	1.322705
N10	C21	1.334487
N10	C19	1.322979
C11	C12	1.396245
C11	C13	1.386309
C12	C18	1.493028
C12	C14	1.387773
C13	C15	1.386497
C13	H26	1.079617
C14	C16	1.387285
C14	H27	1.081585
C15	C16	1.384583
C15	H28	1.080797
C16	H29	1.081088
C20	C23	1.489970
C20	C22	1.390029
C21	C24	1.490131
C21	C22	1.382868
C22	H31	1.080997
C23	H34	1.091497
C23	H33	1.089591
C23	H32	1.087135
C24	H35	1.090898
C24	H37	1.089678
C24	H36	1.087525
C25	H40	1.089527
C25	H38	1.088988
C25	H39	1.084747

Solvation input


CPCM Dielectric	-0.05404191Eh
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	-1574.74773369	Eh
Nuclear Repulsion	2508.96327994	Eh
Electronic Energy	-4083.71101363	Eh
One Electron Energy	-7144.12381334	Eh
Two Electron Energy	3060.41279971	Eh
Potential Energy	-3143.84046704	Eh
Kinetic Energy	1569.09273336	Eh
Virial Ratio	2.00360399
Dispersion correction	-0.022989915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95374	-15.52544	3.42831
y	-4.03419	4.38382	0.34964
z	12.16722	-9.03106	3.13616
μ [Debye]			11.84353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74773369	Eh
Final Single Point Energy	-1574.7707236
CPCM Dielectric	-0.05404191	Eh
Nuclear Repulsion	2508.96327994	Eh
Dispersion correction	-0.022989915	Eh

Report data

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