prosulfuron_CONF504_octanol

Title:	prosulfuron_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427056
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_CONF504_octanol
S	1.191169	1.607179	1.726943
F	0.000231	-2.821120	-1.297380
F	1.251797	-3.669016	0.230599
F	1.616676	-4.135534	-1.838530
O	1.225626	0.420394	2.561423
O	1.215283	2.911202	2.351935
O	-0.046681	3.333783	-0.356340
O	-2.988472	-2.015721	1.207858
N	-0.228007	1.429295	0.867740
N	-1.858248	2.023928	-0.675920
N	-3.768810	0.949252	-1.287640
N	-2.354254	-0.019421	0.319292
N	-4.325649	-1.122424	-0.326153
C	2.692272	0.388769	-0.279232
C	1.817447	-0.837366	-0.181563
C	2.466790	1.539697	0.496422
C	2.205813	-1.971761	-1.121453
C	3.759614	0.445214	-1.169146
C	3.253324	2.677252	0.376877
C	1.271780	-3.144762	-1.005404
C	4.559292	1.573628	-1.289190
C	4.307976	2.694786	-0.520246
C	-0.659129	2.334640	-0.061249
C	-2.683421	0.943213	-0.534958
C	-4.560498	-0.111175	-1.148641
C	-3.214085	-1.022167	0.385254
C	-5.801417	-0.143442	-1.966082
C	-1.828946	-1.988024	2.038407
H	1.831353	-1.199188	0.847347
H	0.788032	-0.541182	-0.399064
H	2.190753	-1.643724	-2.162796
H	3.214450	-2.329907	-0.904746
H	3.986693	-0.406965	-1.793630
H	3.052678	3.552009	0.978141
H	5.379856	1.569057	-1.994384
H	4.921162	3.580325	-0.613432
H	-0.815373	0.607096	1.055080
H	-2.166402	2.709683	-1.354219
H	-6.508701	0.597697	-1.588204
H	-5.587244	0.119034	-3.001475
H	-6.274604	-1.120957	-1.928479
H	-1.819304	-1.113409	2.688416
H	-0.913849	-2.024446	1.447403
H	-1.884877	-2.883926	2.650024

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	1.773681
S1	N9	1.668512
S1	O5	1.451207
S1	O6	1.446262
F2	C20	1.344184
F3	C20	1.342738
F4	C20	1.339657
O7	C23	1.208494
O8	C28	1.426562
O8	C26	1.309476
N9	C23	1.366944
N9	H37	1.027670
N10	C23	1.382841
N10	C24	1.367013
N10	H38	1.012575
N11	C25	1.330637
N11	C24	1.320847
N12	C24	1.328442
N12	C26	1.322558
N13	C25	1.324487
N13	C26	1.323528
C14	C15	1.509392
C14	C16	1.406100
C14	C18	1.390810
C15	C17	1.523507
C15	H30	1.093036
C15	H29	1.090763
C16	C19	1.388149
C17	C20	1.503934
C17	H32	1.092053
C17	H31	1.091893
C18	C21	1.388241
C18	H33	1.080627
C19	C22	1.384712
C19	H34	1.080267
C21	C22	1.382545
C21	H35	1.081963
C22	H36	1.081138
C25	C27	1.486315
C27	H39	1.091938
C27	H40	1.089405
C27	H41	1.086672
C28	H43	1.089961
C28	H42	1.089750
C28	H44	1.086206

Solvation input


CPCM Dielectric	-0.04092483Eh
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	-1853.88890837	Eh
Nuclear Repulsion	3073.53678945	Eh
Electronic Energy	-4927.42569781	Eh
One Electron Energy	-8658.15421308	Eh
Two Electron Energy	3730.72851526	Eh
Potential Energy	-3701.27155034	Eh
Kinetic Energy	1847.38264198	Eh
Virial Ratio	2.00352188
Dispersion correction	-0.025167123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.28308	3.73810	0.45502
y	9.10291	-9.71477	-0.61185
z	-2.94834	0.88313	-2.06521
μ [Debye]			5.59570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88890837	Eh
Final Single Point Energy	-1853.91407549
CPCM Dielectric	-0.04092483	Eh
Nuclear Repulsion	3073.53678945	Eh
Dispersion correction	-0.025167123	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License