pyrazosulfuron_CONF63_gas

Title:	pyrazosulfuron_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426588
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF63_gas
S	1.813487	-0.923011	-1.483402
O	2.297542	-2.191152	-1.964378
O	1.818720	0.241740	-2.330668
O	2.020878	2.712250	1.497046
O	0.696122	1.753001	-0.027374
O	0.623762	-2.753199	0.517698
O	-3.006446	1.696922	-2.060334
O	-5.712986	-0.417928	1.061454
N	3.633575	-1.322447	0.555546
N	0.241827	-1.075427	-0.972883
N	4.172917	-0.760903	1.627651
N	-1.446317	-1.863321	0.415406
N	-2.203802	-0.069479	-0.855776
N	-3.576755	-1.146553	0.733575
C	2.680605	-0.543927	0.011702
C	2.601017	0.601192	0.791151
C	3.568932	0.395785	1.783304
C	4.093574	-2.646529	0.176129
C	1.669992	1.725193	0.679100
C	-0.125634	-1.954911	0.011089
C	1.176318	3.865048	1.536673
C	-2.445646	-0.980211	0.070859
C	1.744963	4.816578	2.561698
C	-3.194644	0.767779	-1.146106
C	-4.556632	-0.307571	0.431360
C	-4.430128	0.696055	-0.520995
C	-1.735288	1.794583	-2.694526
C	-5.852721	-1.428905	2.046539
H	3.832831	1.045242	2.601932
H	-0.420690	-0.334891	-1.229801
H	4.573642	-2.629986	-0.797807
H	3.261911	-3.343485	0.158157
H	4.811687	-2.942083	0.932974
H	0.156897	3.570875	1.797052
H	1.139203	4.328696	0.548255
H	1.123020	5.709921	2.612945
H	1.767440	4.368730	3.554820
H	2.756085	5.128338	2.302069
H	-5.235243	1.374480	-0.757188
H	-1.487350	0.885592	-3.244362
H	-1.824002	2.619174	-3.396324
H	-0.941206	2.009768	-1.980501
H	-6.867253	-1.332021	2.423653
H	-5.714046	-2.425755	1.627338
H	-5.146052	-1.295676	2.866223
H	-1.697607	-2.519989	1.138947

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	C15	1.769445
S1	N10	1.659511
S1	O3	1.440324
S1	O2	1.440079
O4	C21	1.429614
O4	C19	1.329074
O5	C19	1.203454
O6	C20	1.206446
O7	C27	1.423931
O7	C24	1.317019
O8	C28	1.418447
O8	C25	1.321496
N9	C18	1.452153
N9	C15	1.345367
N9	N11	1.325002
N10	C20	1.369935
N10	H30	1.026318
N11	C17	1.314136
N12	C20	1.384220
N12	C22	1.377409
N12	H46	1.008896
N13	C24	1.329308
N13	C22	1.321580
N14	C25	1.324909
N14	C22	1.321465
C15	C16	1.387506
C16	C19	1.463811
C16	C17	1.401221
C17	H29	1.077770
C18	H31	1.085951
C18	H32	1.085235
C18	H33	1.084367
C21	C23	1.509782
C21	H34	1.092499
C21	H35	1.092391
C23	H36	1.089725
C23	H37	1.089662
C23	H38	1.089481
C24	C26	1.386481
C25	C26	1.389334
C26	H39	1.079008
C27	H40	1.090898
C27	H42	1.089359
C27	H41	1.086435
C28	H45	1.090419
C28	H44	1.090262
C28	H43	1.086681

Total SCF energy

	Value	Units
Total Energy	-1797.78204896	Eh
Nuclear Repulsion	3069.41980970	Eh
Electronic Energy	-4867.20185865	Eh
One Electron Energy	-8567.36219587	Eh
Two Electron Energy	3700.16033721	Eh
Potential Energy	-3589.20859037	Eh
Kinetic Energy	1791.42654141	Eh
Virial Ratio	2.00354774
Dispersion correction	-0.025119356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.02856	3.68348	-1.34508
y	13.52198	-12.56809	0.95389
z	10.43940	-9.22518	1.21423
μ [Debye]			5.20509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78204896	Eh
Final Single Point Energy	-1797.80716831
Nuclear Repulsion	3069.4198097	Eh
Dispersion correction	-0.025119356	Eh

Report data

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