prosulfuron_CONF535_water

Title:	prosulfuron_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426985
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_CONF535_water
S	1.119434	0.491186	1.490025
F	3.877477	-2.070185	0.324314
F	3.919014	-3.942603	-0.733825
F	2.191688	-3.403047	0.425008
O	1.144598	-0.929545	1.786914
O	1.207652	1.427954	2.594192
O	-0.009678	2.901323	0.215294
O	-6.421102	0.966490	-0.836798
N	-0.335887	0.706610	0.697611
N	-2.049922	2.019214	-0.169751
N	-2.822099	-0.111552	0.354349
N	-4.240638	1.541273	-0.533559
N	-5.088246	-0.593980	0.005843
C	2.524562	0.184375	-0.892123
C	1.707453	-1.006836	-1.332177
C	2.345711	0.917053	0.285455
C	2.534287	-2.260624	-1.619674
C	3.524561	0.630916	-1.754586
C	3.131940	2.024252	0.592171
C	3.125431	-2.911025	-0.401492
C	4.318441	1.724825	-1.459569
C	4.127768	2.424021	-0.277518
C	-0.740294	1.935473	0.258023
C	-3.063604	1.103724	-0.107805
C	-3.875773	-0.931312	0.396622
C	-5.208056	0.651561	-0.450787
C	-3.648055	-2.292471	0.941489
C	-6.671327	2.273823	-1.355666
H	0.905562	-1.252199	-0.643689
H	1.216678	-0.735852	-2.268474
H	1.897488	-2.996477	-2.113047
H	3.346293	-2.041189	-2.314261
H	3.682614	0.109302	-2.690002
H	2.972931	2.580648	1.503394
H	5.083993	2.034047	-2.157936
H	4.739864	3.281508	-0.036406
H	-1.047943	-0.037738	0.757515
H	-2.309378	2.929912	-0.526896
H	-4.502843	-2.939182	0.767318
H	-2.758234	-2.739710	0.501191
H	-3.476262	-2.227518	2.017391
H	-6.091163	2.461501	-2.257594
H	-6.457321	3.044017	-0.616710
H	-7.729318	2.292377	-1.598595

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	1.770906
S1	N9	1.671014
S1	O5	1.451638
S1	O6	1.450690
F2	C20	1.341409
F3	C20	1.343269
F4	C20	1.340546
O7	C23	1.211813
O8	C28	1.428620
O8	C26	1.311360
N9	C23	1.366341
N9	H37	1.031827
N10	C23	1.380264
N10	C24	1.367300
N10	H38	1.012048
N11	C25	1.335673
N11	C24	1.322425
N12	C24	1.325943
N12	C26	1.316942
N13	C26	1.332005
N13	C25	1.317798
C14	C15	1.510066
C14	C16	1.398390
C14	C18	1.394001
C15	C17	1.529148
C15	H30	1.091304
C15	H29	1.085011
C16	C19	1.392164
C17	C20	1.502145
C17	H31	1.091059
C17	H32	1.090851
C18	C21	1.383444
C18	H33	1.082620
C19	C22	1.381249
C19	H34	1.079439
C21	C22	1.386534
C21	H35	1.081390
C22	H36	1.080778
C25	C27	1.483742
C27	H41	1.091465
C27	H40	1.088883
C27	H39	1.085925
C28	H42	1.088709
C28	H43	1.088602
C28	H44	1.085681

Solvation input


CPCM Dielectric	-0.05463890Eh
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	-1853.88229465	Eh
Nuclear Repulsion	3007.10525895	Eh
Electronic Energy	-4860.98755360	Eh
One Electron Energy	-8527.09247888	Eh
Two Electron Energy	3666.10492528	Eh
Potential Energy	-3701.29364113	Eh
Kinetic Energy	1847.41134648	Eh
Virial Ratio	2.00350271
Dispersion correction	-0.023351070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.18048	17.57423	-1.60625
y	11.91274	-11.22059	0.69215
z	-11.40021	7.69992	-3.70029
μ [Debye]			10.40314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88229465	Eh
Final Single Point Energy	-1853.90564572
CPCM Dielectric	-0.0546389	Eh
Nuclear Repulsion	3007.10525895	Eh
Dispersion correction	-0.023351070	Eh

Report data

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