prosulfuron_CONF421_gas

Title:	prosulfuron_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427172
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_CONF421_gas
S	1.151454	2.467997	-0.747315
F	1.754131	-2.892763	-0.813541
F	-0.384186	-2.629519	-0.878822
F	0.816558	-1.377669	0.394632
O	1.291826	3.794014	-0.205059
O	0.897640	2.269251	-2.159877
O	0.440918	1.986257	2.159184
O	-4.687252	-2.374232	1.557582
N	-0.158467	1.700254	-0.023275
N	-1.364839	0.717010	1.706973
N	-2.207619	0.025825	-0.350596
N	-3.029684	-0.827011	1.681082
N	-3.914140	-1.584003	-0.371252
C	2.913257	0.283621	-0.821972
C	2.302900	-0.329729	-2.061329
C	2.537031	1.488082	-0.210091
C	0.925769	-0.986625	-1.938754
C	4.000002	-0.383678	-0.262464
C	3.229703	1.997291	0.882611
C	0.783902	-1.969282	-0.807427
C	4.688926	0.108128	0.833498
C	4.307908	1.307257	1.406801
C	-0.287944	1.520595	1.324379
C	-2.220390	-0.049340	0.973048
C	-3.072238	-0.775054	-0.977232
C	-3.847557	-1.567028	0.956767
C	-3.056946	-0.765103	-2.466772
C	-4.681538	-2.426508	2.976850
H	2.231307	0.416594	-2.849741
H	3.004767	-1.081587	-2.423315
H	0.135318	-0.245380	-1.849508
H	0.729392	-1.522808	-2.870104
H	4.320803	-1.315347	-0.710578
H	2.922892	2.931645	1.327485
H	5.528262	-0.446697	1.231338
H	4.840812	1.708959	2.257332
H	-0.851794	1.256361	-0.633814
H	-1.438331	0.593860	2.706316
H	-2.353582	-1.522572	-2.818847
H	-4.036788	-1.017670	-2.863528
H	-2.732220	0.198304	-2.853526
H	-3.710977	-2.736202	3.364432
H	-5.433214	-3.163599	3.244548
H	-4.941977	-1.463091	3.415574

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	1.780075
S1	N9	1.682128
S1	O6	1.448880
S1	O5	1.439468
F2	C20	1.339477
F3	C20	1.343667
F4	C20	1.340156
O7	C23	1.202073
O8	C28	1.420242
O8	C26	1.310589
N9	C23	1.365728
N9	H37	1.024940
N10	C23	1.397079
N10	C24	1.363050
N10	H38	1.009581
N11	C25	1.334783
N11	C24	1.325838
N12	C24	1.327042
N12	C26	1.319535
N13	C26	1.329795
N13	C25	1.315450
C14	C15	1.511536
C14	C16	1.402380
C14	C18	1.392606
C15	C17	1.530695
C15	H30	1.090386
C15	H29	1.087988
C16	C19	1.390355
C17	C20	1.505205
C17	H32	1.092460
C17	H31	1.087300
C18	C21	1.384782
C18	H33	1.082463
C19	C22	1.383274
C19	H34	1.079381
C21	C22	1.382665
C21	H35	1.081939
C22	H36	1.081089
C25	C27	1.489652
C27	H39	1.091988
C27	H41	1.087740
C27	H40	1.086874
C28	H44	1.090174
C28	H42	1.090009
C28	H43	1.086270

Total SCF energy

	Value	Units
Total Energy	-1853.85468132	Eh
Nuclear Repulsion	3184.99421580	Eh
Electronic Energy	-5038.84889713	Eh
One Electron Energy	-8881.59422449	Eh
Two Electron Energy	3842.74532736	Eh
Potential Energy	-3701.29662746	Eh
Kinetic Energy	1847.44194614	Eh
Virial Ratio	2.00347114
Dispersion correction	-0.028242452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72354	3.50733	-0.21620
y	-0.58127	-1.00623	-1.58750
z	-1.08129	1.41581	0.33452
μ [Debye]			4.16016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85468132	Eh
Final Single Point Energy	-1853.88292377
Nuclear Repulsion	3184.9942158	Eh
Dispersion correction	-0.028242452	Eh

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