prosulfuron_CONF455_octanol

Title:	prosulfuron_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427082
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_CONF455_octanol
S	1.011841	0.704736	1.659618
F	4.463560	-2.241468	-0.283946
F	3.467262	-3.255996	-1.898690
F	3.749482	-4.249065	-0.009833
O	0.957309	-0.660863	2.147591
O	1.174928	1.781883	2.612718
O	-0.074934	3.005080	0.135475
O	-6.438332	0.949115	-0.988046
N	-0.442722	0.882742	0.856995
N	-2.106253	2.092174	-0.227218
N	-2.890540	0.006353	0.440503
N	-4.277259	1.562629	-0.644208
N	-5.136452	-0.524077	0.042331
C	2.377654	-0.055331	-0.644499
C	1.573348	-1.322119	-0.797033
C	2.232581	0.882432	0.386468
C	2.120692	-2.557073	-0.073342
C	3.341395	0.226619	-1.610002
C	3.022563	2.024742	0.458828
C	3.444927	-3.066542	-0.568411
C	4.138922	1.356890	-1.546590
C	3.987840	2.256495	-0.503986
C	-0.812118	2.054859	0.259153
C	-3.116211	1.176728	-0.134483
C	-3.939527	-0.816694	0.508197
C	-5.244077	0.675044	-0.525961
C	-3.716349	-2.147738	1.129552
C	-6.664257	2.211098	-1.615754
H	0.548382	-1.187439	-0.455882
H	1.484225	-1.538265	-1.862506
H	2.211165	-2.373171	0.996278
H	1.395453	-3.364038	-0.195152
H	3.466635	-0.457780	-2.439423
H	2.888198	2.738481	1.258288
H	4.877094	1.534634	-2.317423
H	4.602862	3.143828	-0.444765
H	-1.157006	0.144581	0.954518
H	-2.354396	2.965085	-0.675744
H	-4.657615	-2.619788	1.398302
H	-3.198820	-2.797817	0.420694
H	-3.082980	-2.063966	2.011380
H	-6.472065	3.037966	-0.932974
H	-7.713380	2.212964	-1.897560
H	-6.050616	2.327926	-2.508442

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	1.772764
S1	N9	1.670821
S1	O5	1.451190
S1	O6	1.447495
F2	C20	1.341373
F3	C20	1.343888
F4	C20	1.342804
O7	C23	1.208990
O8	C28	1.427466
O8	C26	1.309535
N9	C23	1.366648
N9	H37	1.031792
N10	C23	1.383016
N10	C24	1.366256
N10	H38	1.012287
N11	C25	1.335052
N11	C24	1.323372
N12	C24	1.325433
N12	C26	1.317773
N13	C26	1.331326
N13	C25	1.317302
C14	C15	1.508286
C14	C16	1.401192
C14	C18	1.393014
C15	C17	1.532457
C15	H30	1.090823
C15	H29	1.088613
C16	C19	1.390748
C17	C20	1.502748
C17	H32	1.091788
C17	H31	1.089079
C18	C21	1.384768
C18	H33	1.082602
C19	C22	1.382924
C19	H34	1.080099
C21	C22	1.385330
C21	H35	1.081977
C22	H36	1.081258
C25	C27	1.485789
C27	H40	1.092208
C27	H41	1.088942
C27	H39	1.086756
C28	H44	1.089539
C28	H42	1.089420
C28	H43	1.086314

Solvation input


CPCM Dielectric	-0.04011980Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88926362	Eh
Nuclear Repulsion	2977.63881225	Eh
Electronic Energy	-4831.52807587	Eh
One Electron Energy	-8467.18285868	Eh
Two Electron Energy	3635.65478282	Eh
Potential Energy	-3701.29061231	Eh
Kinetic Energy	1847.40134869	Eh
Virial Ratio	2.00351191
Dispersion correction	-0.023533516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.27337	21.19105	-2.08233
y	10.36894	-10.09865	0.27028
z	-4.54072	2.14424	-2.39648
μ [Debye]			8.09883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88926362	Eh
Final Single Point Energy	-1853.91279713
CPCM Dielectric	-0.0401198	Eh
Nuclear Repulsion	2977.63881225	Eh
Dispersion correction	-0.023533516	Eh

Report data

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