pyrazosulfuron_CONF15_gas

Title:	pyrazosulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426639
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_CONF15_gas
S	1.876973	-0.889760	-1.496467
O	2.362073	-2.146225	-2.005768
O	1.893379	0.296019	-2.313437
O	2.020796	2.637077	1.622188
O	0.748944	1.742500	0.010839
O	0.668328	-2.763077	0.450006
O	-2.922434	1.788409	-2.002577
O	-5.627026	-0.349661	1.105310
N	3.674094	-1.347508	0.550134
N	0.298427	-1.051381	-1.004500
N	4.198687	-0.819135	1.646242
N	-1.392035	-1.849141	0.376880
N	-2.134894	-0.016032	-0.845308
N	-3.507023	-1.106055	0.736021
C	2.727379	-0.553321	0.018240
C	2.635183	0.566438	0.832925
C	3.590080	0.330728	1.830974
C	4.139319	-2.659610	0.137195
C	1.698826	1.688009	0.747992
C	-0.074402	-1.946332	-0.036860
C	1.163049	3.777397	1.717526
C	-2.380673	-0.942940	0.064006
C	-0.074889	3.500675	2.544659
C	-3.114470	0.844339	-1.104360
C	-4.475385	-0.243498	0.465544
C	-4.342138	0.781500	-0.463045
C	-1.665921	1.862368	-2.668607
C	-5.780167	-1.392556	2.054343
H	3.841884	0.953815	2.673459
H	-0.357021	-0.298737	-1.242744
H	4.636595	-2.613196	-0.827166
H	3.307528	-3.354502	0.082778
H	4.843651	-2.980080	0.896798
H	0.895351	4.131476	0.720760
H	1.778376	4.540631	2.192119
H	0.186051	3.126246	3.534261
H	-0.635266	4.426624	2.677580
H	-0.733443	2.781834	2.060890
H	-5.138809	1.478001	-0.673821
H	-1.752463	2.696599	-3.359195
H	-0.848521	2.050149	-1.973625
H	-1.455625	0.953638	-3.234231
H	-5.059364	-1.309586	2.868141
H	-6.786715	-1.283735	2.449337
H	-5.674271	-2.376110	1.595830
H	-1.646219	-2.519124	1.087114

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	1.769384
S1	N10	1.661313
S1	O3	1.440063
S1	O2	1.439935
O4	C21	1.430087
O4	C19	1.329892
O5	C19	1.203594
O6	C20	1.206548
O7	C27	1.424040
O7	C24	1.317171
O8	C28	1.418360
O8	C25	1.321684
N9	C18	1.452090
N9	C15	1.345330
N9	N11	1.325077
N10	C20	1.369769
N10	H30	1.026082
N11	C17	1.314045
N12	C20	1.384480
N12	C22	1.377133
N12	H46	1.008920
N13	C24	1.329254
N13	C22	1.321521
N14	C25	1.324722
N14	C22	1.321694
C15	C16	1.387830
C16	C19	1.463523
C16	C17	1.401246
C17	H29	1.077694
C18	H31	1.086016
C18	H32	1.085225
C18	H33	1.084334
C21	C23	1.514336
C21	H34	1.091135
C21	H35	1.089216
C23	H37	1.090446
C23	H36	1.089770
C23	H38	1.088328
C24	C26	1.386507
C25	C26	1.389479
C26	H39	1.078993
C27	H42	1.090846
C27	H41	1.089222
C27	H40	1.086436
C28	H45	1.090333
C28	H43	1.090279
C28	H44	1.086739

Total SCF energy

	Value	Units
Total Energy	-1797.78119481	Eh
Nuclear Repulsion	3097.50294660	Eh
Electronic Energy	-4895.28414141	Eh
One Electron Energy	-8623.47214009	Eh
Two Electron Energy	3728.18799868	Eh
Potential Energy	-3589.20812971	Eh
Kinetic Energy	1791.42693490	Eh
Virial Ratio	2.00354704
Dispersion correction	-0.025881320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19226	7.73240	-1.45986
y	10.50974	-9.65733	0.85241
z	10.50444	-9.27519	1.22925
μ [Debye]			5.31281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78119481	Eh
Final Single Point Energy	-1797.80707613
Nuclear Repulsion	3097.5029466	Eh
Dispersion correction	-0.025881320	Eh

Report data

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