prosulfuron_CONF456_octanol

Title:	prosulfuron_CONF456_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427081
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_CONF456_octanol
S	0.959492	0.686627	1.524378
F	3.942665	-4.204003	0.069730
F	4.608540	-2.175891	-0.176343
F	3.739234	-3.229627	-1.838409
O	0.938286	-0.667321	2.047886
O	1.031238	1.793962	2.455561
O	-0.104007	2.872147	-0.164615
O	-6.573204	0.976067	-0.815719
N	-0.465186	0.784661	0.653906
N	-2.162296	1.980783	-0.401060
N	-2.984476	-0.009239	0.480281
N	-4.372430	1.516317	-0.647049
N	-5.272114	-0.465526	0.260768
C	2.469430	-0.063410	-0.693093
C	1.717363	-1.358162	-0.868182
C	2.234996	0.885520	0.310299
C	2.267379	-2.564416	-0.098616
C	3.475771	0.236040	-1.608988
C	2.982404	2.054458	0.406316
C	3.633994	-3.033886	-0.513695
C	4.230663	1.393572	-1.521979
C	3.991779	2.303611	-0.505090
C	-0.849036	1.940182	0.029155
C	-3.198961	1.120783	-0.174115
C	-4.061479	-0.773583	0.679603
C	-5.365401	0.685977	-0.400632
C	-3.858696	-2.055242	1.403524
C	-6.784695	2.192505	-1.532185
H	0.672444	-1.253792	-0.581308
H	1.694370	-1.590324	-1.933551
H	2.290794	-2.365548	0.972620
H	1.577814	-3.397844	-0.250266
H	3.667263	-0.456312	-2.418828
H	2.780124	2.777702	1.182357
H	5.004035	1.584610	-2.254049
H	4.572907	3.212015	-0.427020
H	-1.193384	0.077733	0.839728
H	-2.406467	2.828179	-0.898037
H	-3.413803	-2.788898	0.727677
H	-3.170334	-1.926299	2.237491
H	-4.801796	-2.455675	1.766183
H	-6.211233	2.215783	-2.458399
H	-6.530929	3.062336	-0.927114
H	-7.845591	2.213096	-1.765367

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	1.772133
S1	N9	1.672435
S1	O5	1.451787
S1	O6	1.448599
F2	C20	1.343442
F3	C20	1.341530
F4	C20	1.343226
O7	C23	1.208790
O8	C28	1.427506
O8	C26	1.309671
N9	C23	1.368533
N9	H37	1.031770
N10	C23	1.382529
N10	C24	1.365935
N10	H38	1.012268
N11	C25	1.335622
N11	C24	1.323324
N12	C24	1.325573
N12	C26	1.317641
N13	C26	1.331207
N13	C25	1.317558
C14	C15	1.507529
C14	C16	1.400794
C14	C18	1.393290
C15	C17	1.532905
C15	H30	1.090614
C15	H29	1.088598
C16	C19	1.390775
C17	C20	1.503439
C17	H32	1.092291
C17	H31	1.089790
C18	C21	1.384671
C18	H33	1.082525
C19	C22	1.382598
C19	H34	1.079925
C21	C22	1.385388
C21	H35	1.081909
C22	H36	1.081204
C25	C27	1.485878
C27	H39	1.092223
C27	H40	1.089022
C27	H41	1.086879
C28	H42	1.089621
C28	H43	1.089548
C28	H44	1.086415

Solvation input


CPCM Dielectric	-0.03971214Eh
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	-1853.88880101	Eh
Nuclear Repulsion	2967.32982294	Eh
Electronic Energy	-4821.21862395	Eh
One Electron Energy	-8446.69992165	Eh
Two Electron Energy	3625.48129771	Eh
Potential Energy	-3701.28259737	Eh
Kinetic Energy	1847.39379636	Eh
Virial Ratio	2.00351577
Dispersion correction	-0.023344165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95635	21.92084	-2.03551
y	10.32279	-10.07849	0.24430
z	-4.16324	1.82721	-2.33604
μ [Debye]			7.90006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88880101	Eh
Final Single Point Energy	-1853.91214517
CPCM Dielectric	-0.03971214	Eh
Nuclear Repulsion	2967.32982294	Eh
Dispersion correction	-0.023344165	Eh

Report data

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