ethoxisulfuron_CONF1297_water

Title:	ethoxisulfuron_CONF1297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427655
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1297_water
S	2.304167	1.791617	-0.124945
O	2.808046	0.257722	-0.196944
O	0.749511	-1.385246	0.105848
O	2.689912	2.205332	1.196543
O	2.750077	2.494939	-1.295603
O	-1.222856	0.631369	3.657538
O	-4.742061	-1.201687	1.249586
O	0.219140	1.653489	-2.369908
N	0.666437	1.682350	-0.118216
N	-1.383308	0.979611	-0.936406
N	-1.289313	0.833500	1.381274
N	-3.071717	-0.096013	0.147683
C	2.405813	-0.512232	-1.288794
C	1.329381	-1.386141	-1.105475
C	3.081268	-0.420530	-2.488709
C	0.928298	-2.158055	-2.192685
C	2.676323	-1.203117	-3.559102
C	1.596767	-2.058506	-3.404714
C	-0.189728	-2.409633	0.433591
C	-0.125193	1.449174	-1.230189
C	-1.928539	0.552316	0.258405
C	0.462091	-3.755276	0.659748
C	-1.833727	0.390539	2.511196
C	-3.606428	-0.527873	1.282643
C	-3.023504	-0.315338	2.527004
C	0.034060	1.306021	3.642378
C	-5.350789	-1.478665	-0.010389
H	3.925415	0.248839	-2.583522
H	0.094032	-2.840759	-2.110941
H	3.201497	-1.142128	-4.501731
H	1.266400	-2.668654	-4.234392
H	-0.976566	-2.469499	-0.323023
H	-0.655275	-2.070663	1.358371
H	0.225032	1.438616	0.789635
H	-1.950896	0.795761	-1.753531
H	1.213320	-3.698454	1.447231
H	-0.300417	-4.467426	0.975729
H	0.933378	-4.156591	-0.237070
H	-3.465721	-0.680013	3.442203
H	0.790628	0.728129	3.110357
H	-0.046945	2.303669	3.211577
H	0.332250	1.394922	4.682903
H	-4.700688	-2.077037	-0.647756
H	-6.247739	-2.046967	0.218474
H	-5.629214	-0.564789	-0.533499

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	N9	1.641385
S1	O2	1.616141
S1	O4	1.437460
S1	O5	1.436641
O2	C13	1.395262
O3	C19	1.427920
O3	C14	1.342964
O6	C26	1.426612
O6	C23	1.321084
O7	C27	1.426465
O7	C24	1.320901
O8	C20	1.208002
N9	C20	1.384750
N9	H34	1.038479
N10	C21	1.381098
N10	C20	1.374646
N10	H35	1.011756
N11	C23	1.330160
N11	C21	1.322312
N12	C24	1.326858
N12	C21	1.318881
C13	C14	1.398581
C13	C15	1.380016
C14	C16	1.392388
C15	C17	1.386421
C15	H28	1.081494
C16	C18	1.387723
C16	H29	1.081095
C17	C18	1.385990
C17	H30	1.080776
C18	H31	1.081568
C19	C22	1.512207
C19	H32	1.093235
C19	H33	1.089428
C22	H37	1.090147
C22	H36	1.089818
C22	H38	1.089701
C23	C25	1.383503
C24	C25	1.390470
C25	H39	1.079876
C26	H40	1.090596
C26	H41	1.089703
C26	H42	1.086054
C27	H43	1.089457
C27	H45	1.089190
C27	H44	1.086216

Solvation input


CPCM Dielectric	-0.04706903Eh
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	-1726.38751840	Eh
Nuclear Repulsion	3000.60008525	Eh
Electronic Energy	-4726.98760365	Eh
One Electron Energy	-8333.32996593	Eh
Two Electron Energy	3606.34236228	Eh
Potential Energy	-3446.48110071	Eh
Kinetic Energy	1720.09358231	Eh
Virial Ratio	2.00365907
Dispersion correction	-0.028833448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30172	7.88690	-3.41482
y	-20.87435	17.66002	-3.21433
z	2.42677	-1.65779	0.76898
μ [Debye]			12.07937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3875184	Eh
Final Single Point Energy	-1726.41635185
CPCM Dielectric	-0.04706903	Eh
Nuclear Repulsion	3000.60008525	Eh
Dispersion correction	-0.028833448	Eh

Report data

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