propyrisulfuron_CONF17_gas

Title:	propyrisulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428023
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF17_gas
Cl	-5.059724	-0.285792	1.134363
S	-1.995383	-1.593681	-0.203943
O	-1.643147	-1.785620	-1.592128
O	-2.918078	-2.456758	0.474604
O	-1.222461	-0.992513	2.647028
O	3.172008	-1.310330	-1.819263
O	5.476532	-0.195086	2.057018
N	-1.828173	1.130476	-0.349544
N	-0.598163	1.117243	-0.838052
N	-3.756290	1.902167	0.448919
N	-0.512737	-1.578277	0.559589
N	0.996799	-0.991307	2.226134
N	2.076990	-1.190051	0.178192
N	3.235169	-0.602060	2.147166
C	-2.561583	0.039004	0.022574
C	-0.070114	2.280340	-1.097345
C	1.311584	2.264722	-1.674396
C	-2.590884	2.240231	-0.071088
C	1.300024	2.185137	-3.202255
C	-0.763909	3.502478	-0.882894
C	-2.023210	3.488632	-0.366331
C	-3.741774	0.571728	0.515509
C	2.705479	2.088171	-3.775471
C	-0.334316	-1.179724	1.859194
C	2.144861	-0.931742	1.474653
C	3.203503	-1.087996	-0.517683
C	4.353014	-0.518157	1.442805
C	4.409386	-0.746599	0.071170
C	1.936588	-1.683687	-2.420449
C	5.441455	0.035026	3.456993
H	1.853336	3.158718	-1.354483
H	1.851488	1.407056	-1.270083
H	0.785606	3.058146	-3.613264
H	0.712554	1.315219	-3.506139
H	-0.273214	4.434804	-1.125408
H	-2.590040	4.387575	-0.171590
H	3.223453	1.204881	-3.398534
H	2.683956	2.021184	-4.862718
H	3.306514	2.959732	-3.511612
H	1.117792	-0.747366	3.197642
H	5.327089	-0.668561	-0.490945
H	2.148015	-1.787640	-3.480968
H	1.163477	-0.927430	-2.278077
H	1.570791	-2.635975	-2.034743
H	6.463258	0.273067	3.739924
H	5.108517	-0.847471	4.003504
H	4.788680	0.869633	3.713781
H	0.311137	-1.557766	-0.050530

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689767
S2	C15	1.742858
S2	N11	1.667770
S2	O3	1.444980
S2	O4	1.434118
O5	C24	1.201887
O6	C29	1.423757
O6	C26	1.320808
O7	C30	1.419194
O7	C27	1.320578
N8	C18	1.375072
N8	C15	1.366628
N8	N9	1.323533
N9	C16	1.303404
N10	C22	1.332183
N10	C18	1.320176
N11	C24	1.371004
N11	H48	1.025395
N12	C24	1.393561
N12	C25	1.373433
N12	H40	1.008947
N13	C26	1.328039
N13	C25	1.323685
N14	C27	1.323911
N14	C25	1.322776
C15	C22	1.385507
C16	C17	1.497438
C16	C20	1.421605
C17	C19	1.529974
C17	H31	1.093192
C17	H32	1.091126
C18	C21	1.402828
C19	C23	1.520948
C19	H33	1.093480
C19	H34	1.092805
C20	C21	1.361201
C20	H35	1.081123
C21	H36	1.080425
C23	H37	1.091137
C23	H39	1.091093
C23	H38	1.089521
C26	C28	1.384721
C27	C28	1.391670
C28	H41	1.079000
C29	H43	1.090823
C29	H44	1.090609
C29	H42	1.086374
C30	H47	1.090240
C30	H46	1.090102
C30	H45	1.086644

Total SCF energy

	Value	Units
Total Energy	-2238.46926613	Eh
Nuclear Repulsion	3576.55977044	Eh
Electronic Energy	-5815.02903657	Eh
One Electron Energy	-10183.94338418	Eh
Two Electron Energy	4368.91434761	Eh
Potential Energy	-4469.95690357	Eh
Kinetic Energy	2231.48763744	Eh
Virial Ratio	2.00312869
Dispersion correction	-0.030109847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.52530	-40.31149	3.21381
y	15.44349	-13.28670	2.15679
z	-18.46766	17.87998	-0.58767
μ [Debye]			9.95064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46926613	Eh
Final Single Point Energy	-2238.49937597
Nuclear Repulsion	3576.55977044	Eh
Dispersion correction	-0.030109847	Eh

Report data

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