prosulfuron_CONF417_water

Title:	prosulfuron_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427037
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF417_water
S	1.220297	1.531093	1.659684
F	-0.186829	-2.464725	-0.594933
F	1.563490	-3.529836	-1.246653
F	0.270650	-2.595075	-2.691719
O	1.269382	0.448224	2.626845
O	1.028956	2.884029	2.140631
O	0.158863	2.859492	-0.758327
O	-3.104030	-1.899602	1.730271
N	-0.053831	1.106194	0.666478
N	-1.679052	1.559610	-0.937093
N	-3.719455	0.601178	-1.272847
N	-2.327441	-0.188021	0.448381
N	-4.432790	-1.170641	0.102070
C	3.069808	0.319554	-0.023005
C	2.322344	-0.988700	-0.045754
C	2.646634	1.493253	0.610096
C	1.626351	-1.169410	-1.397102
C	4.259525	0.391241	-0.743720
C	3.366210	2.680515	0.517440
C	0.823257	-2.437029	-1.481340
C	4.990524	1.563802	-0.837647
C	4.541365	2.715527	-0.210326
C	-0.477355	1.910604	-0.356286
C	-2.603752	0.619541	-0.566638
C	-4.608655	-0.315727	-0.895566
C	-3.276684	-1.061098	0.737705
C	-5.874420	-0.391127	-1.667252
C	-1.909840	-1.821948	2.509543
H	3.046241	-1.790989	0.104177
H	1.611197	-1.072803	0.771098
H	0.959265	-0.331461	-1.606516
H	2.363536	-1.185306	-2.201892
H	4.622527	-0.501014	-1.238981
H	3.019171	3.576628	1.010207
H	5.912715	1.576325	-1.402509
H	5.100735	3.637645	-0.281759
H	-0.683701	0.355173	0.979585
H	-1.954908	2.151077	-1.711017
H	-6.633733	-0.954905	-1.132994
H	-6.250587	0.604248	-1.895296
H	-5.686088	-0.890719	-2.619877
H	-1.813843	-0.850993	2.992643
H	-1.026631	-2.032343	1.909186
H	-2.007350	-2.588586	3.271858

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	1.771300
S1	N9	1.670449
S1	O5	1.452727
S1	O6	1.448571
F2	C20	1.344157
F3	C20	1.340616
F4	C20	1.339914
O7	C23	1.211115
O8	C28	1.428070
O8	C26	1.310758
N9	C23	1.368391
N9	H37	1.028982
N10	C23	1.380076
N10	C24	1.369685
N10	H38	1.012368
N11	C25	1.331815
N11	C24	1.320553
N12	C24	1.326185
N12	C26	1.321754
N13	C25	1.325550
N13	C26	1.323863
C14	C15	1.506900
C14	C16	1.399093
C14	C18	1.392837
C15	C17	1.530753
C15	H29	1.090951
C15	H30	1.086301
C16	C19	1.391390
C17	C20	1.502968
C17	H32	1.091504
C17	H31	1.091337
C18	C21	1.384948
C18	H33	1.083131
C19	C22	1.382700
C19	H34	1.079942
C21	C22	1.386271
C21	H35	1.081509
C22	H36	1.080879
C25	C27	1.484367
C27	H41	1.092042
C27	H40	1.088245
C27	H39	1.086201
C28	H42	1.088740
C28	H43	1.088463
C28	H44	1.085526

Solvation input


CPCM Dielectric	-0.04626632Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88323319	Eh
Nuclear Repulsion	3113.58851872	Eh
Electronic Energy	-4967.47175191	Eh
One Electron Energy	-8738.54204375	Eh
Two Electron Energy	3771.07029184	Eh
Potential Energy	-3701.28545345	Eh
Kinetic Energy	1847.40222025	Eh
Virial Ratio	2.00350818
Dispersion correction	-0.026305178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99113	1.74332	0.75218
y	7.03038	-7.75407	-0.72369
z	1.49469	-3.25892	-1.76423
μ [Debye]			5.21039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88323319	Eh
Final Single Point Energy	-1853.90953837
CPCM Dielectric	-0.04626632	Eh
Nuclear Repulsion	3113.58851872	Eh
Dispersion correction	-0.026305178	Eh

Report data

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