flumetsulam_CONF11_water

Title:	flumetsulam_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430306
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF11_water
S	-0.832689	-1.849173	-0.636675
F	-0.461943	1.714694	-0.849050
F	-4.098955	-0.955146	0.361452
O	-1.375315	-2.346597	0.609258
O	-0.589947	-2.718865	-1.766691
N	2.063591	0.035566	0.778925
N	-1.843593	-0.656526	-1.176463
N	0.881499	-0.550722	0.949753
N	1.611986	-0.833292	-1.182835
N	3.668419	0.345816	-0.932730
C	0.689710	-1.031089	-0.253366
C	2.502772	-0.136083	-0.504766
C	-2.253349	0.337393	-0.262712
C	2.786511	0.728700	1.691242
C	4.392976	1.018712	-0.071102
C	3.968920	1.234980	1.271089
C	-1.556479	1.530704	-0.105164
C	-3.396893	0.165804	0.508442
C	-1.957315	2.514394	0.771671
C	-3.827400	1.120547	1.406164
C	5.699157	1.575168	-0.514539
C	-3.098403	2.293594	1.529338
H	-1.625195	-0.342003	-2.119205
H	2.377230	0.833530	2.685094
H	4.585740	1.798954	1.954707
H	-1.388678	3.429764	0.860658
H	-4.721003	0.951869	1.991497
H	6.503420	1.223062	0.132591
H	5.689030	2.663987	-0.442063
H	5.922366	1.294993	-1.540483
H	-3.426715	3.051665	2.226553

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	O4	1.447143
S1	O5	1.446452
S1	N7	1.653997
S1	C11	1.770278
F2	C17	1.336124
F3	C18	1.330799
N6	C14	1.354758
N6	N8	1.330510
N6	C12	1.367555
N7	C13	1.410927
N7	H23	1.017539
N8	C11	1.309592
N9	C11	1.324247
N9	C12	1.318855
N10	C12	1.331958
N10	C15	1.311554
C13	C17	1.390842
C13	C18	1.389897
C14	H24	1.079927
C14	C16	1.353122
C15	C16	1.424104
C15	C21	1.487410
C16	H25	1.079753
C17	C19	1.377373
C18	C20	1.379411
C19	H26	1.081281
C19	C22	1.387405
C20	H27	1.081477
C20	C22	1.386596
C21	H30	1.086684
C21	H29	1.091275
C21	H28	1.090685
C22	H31	1.081004

Solvation input


CPCM Dielectric	-0.05553373Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1484.89184659	Eh
Nuclear Repulsion	2048.27416193	Eh
Electronic Energy	-3533.16600853	Eh
One Electron Energy	-6108.15727150	Eh
Two Electron Energy	2574.99126297	Eh
Potential Energy	-2964.82847784	Eh
Kinetic Energy	1479.93663125	Eh
Virial Ratio	2.00334826
Dispersion correction	-0.015354662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.18818	-15.01296	2.17522
y	13.20430	-8.32822	4.87608
z	5.81071	-3.36066	2.45005
μ [Debye]			14.93195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89184659	Eh
Final Single Point Energy	-1484.90720126
CPCM Dielectric	-0.05553373	Eh
Nuclear Repulsion	2048.27416193	Eh
Dispersion correction	-0.015354662	Eh

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