ethoxisulfuron_CONF1295_water

Title:	ethoxisulfuron_CONF1295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427656
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_CONF1295_water
S	2.165304	1.777537	-0.327432
O	2.861001	0.320906	-0.294133
O	1.048246	-1.614860	-0.054276
O	2.518930	2.339697	0.947192
O	2.492512	2.434076	-1.562088
O	-1.366010	1.154988	3.640650
O	-4.919009	-1.016295	1.593546
O	0.122319	1.028179	-2.459724
N	0.553953	1.473060	-0.253357
N	-1.469139	0.573526	-0.931615
N	-1.392270	0.879680	1.370721
N	-3.189695	-0.231053	0.320929
C	2.658919	-0.544556	-1.370043
C	1.710557	-1.561534	-1.221213
C	3.412599	-0.408724	-2.516983
C	1.519039	-2.432894	-2.289423
C	3.218156	-1.290787	-3.570271
C	2.266865	-2.290431	-3.450917
C	0.168654	-2.716146	0.172254
C	-0.225344	1.025498	-1.302368
C	-2.031044	0.399341	0.316672
C	-0.258324	-2.703286	1.617323
C	-1.970089	0.702949	2.556531
C	-3.757945	-0.393198	1.508909
C	-3.187137	0.060309	2.692958
C	-0.091364	1.782407	3.511718
C	-5.533926	-1.509739	0.405099
H	4.155843	0.374149	-2.584258
H	0.787857	-3.226638	-2.231245
H	3.806033	-1.192692	-4.471913
H	2.100209	-2.980260	-4.267193
H	0.680725	-3.655890	-0.053274
H	-0.699705	-2.644486	-0.489959
H	0.131556	1.379353	0.689111
H	-2.028086	0.233037	-1.703419
H	-0.792374	-1.792651	1.884599
H	-0.931015	-3.541954	1.793482
H	0.594121	-2.810841	2.287559
H	-3.660285	-0.081171	3.653340
H	0.657103	1.090368	3.124056
H	-0.140662	2.672094	2.884399
H	0.194909	2.075815	4.517406
H	-5.762336	-0.706243	-0.294070
H	-4.912209	-2.254940	-0.089646
H	-6.460407	-1.975426	0.728722

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	1.641538
S1	O2	1.614583
S1	O4	1.437269
S1	O5	1.436135
O2	C13	1.395508
O3	C19	1.427525
O3	C14	1.342848
O6	C26	1.426534
O6	C23	1.320820
O7	C27	1.426189
O7	C24	1.320410
O8	C20	1.208449
N9	C20	1.381318
N9	H34	1.037037
N10	C21	1.379963
N10	C20	1.374323
N10	H35	1.011947
N11	C23	1.330885
N11	C21	1.322791
N12	C24	1.326837
N12	C21	1.319048
C13	C14	1.398494
C13	C15	1.379114
C14	C16	1.391769
C15	C17	1.387537
C15	H28	1.081586
C16	C18	1.388743
C16	H29	1.080760
C17	C18	1.385095
C17	H30	1.080824
C18	H31	1.081640
C19	C22	1.506884
C19	H33	1.094399
C19	H32	1.093709
C22	H38	1.089700
C22	H37	1.089454
C22	H36	1.088991
C23	C25	1.383042
C24	C25	1.390490
C25	H39	1.079916
C26	H40	1.090597
C26	H41	1.089726
C26	H42	1.086024
C27	H44	1.089325
C27	H43	1.089318
C27	H45	1.086261

Solvation input


CPCM Dielectric	-0.04649778Eh
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	-1726.39005251	Eh
Nuclear Repulsion	2971.22021848	Eh
Electronic Energy	-4697.61027100	Eh
One Electron Energy	-8274.89208911	Eh
Two Electron Energy	3577.28181811	Eh
Potential Energy	-3446.48416765	Eh
Kinetic Energy	1720.09411514	Eh
Virial Ratio	2.00366023
Dispersion correction	-0.027911822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52665	8.39761	-3.12903
y	-18.13582	15.13985	-2.99597
z	5.26812	-4.26043	1.00769
μ [Debye]			11.30518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39005251	Eh
Final Single Point Energy	-1726.41796434
CPCM Dielectric	-0.04649778	Eh
Nuclear Repulsion	2971.22021848	Eh
Dispersion correction	-0.027911822	Eh

Report data

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