pyrazosulfuron_CONF2_gas

Title:	pyrazosulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426634
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_CONF2_gas
S	1.293939	-1.875836	0.882951
O	0.857240	-1.588186	2.225464
O	1.691967	-3.206228	0.501022
O	2.297645	2.603225	1.762825
O	0.555388	1.240318	1.408897
O	1.118076	-1.697323	-2.071778
O	-4.971028	1.117828	-3.035112
O	-3.694518	0.447226	1.377012
N	3.768634	-1.152296	-0.110491
N	0.052441	-1.358411	-0.088974
N	4.621144	-0.142925	-0.204500
N	-0.954117	-0.808640	-2.109092
N	-2.959133	0.148864	-2.571192
N	-2.313634	-0.191837	-0.326175
C	2.616243	-0.776761	0.474512
C	2.738280	0.570662	0.779897
C	4.023144	0.899079	0.329417
C	4.171544	-2.437427	-0.653528
C	1.735068	1.471799	1.351170
C	0.151249	-1.323668	-1.454355
C	1.448704	3.605738	2.328748
C	-2.125141	-0.263049	-1.632448
C	1.124707	3.326790	3.781091
C	-4.093473	0.685454	-2.146738
C	-3.455415	0.351069	0.085055
C	-4.412758	0.820336	-0.801085
C	-4.657802	0.990852	-4.412713
C	-2.708245	-0.008106	2.297247
H	4.519446	1.855087	0.366285
H	-0.737240	-0.874828	0.352761
H	3.448011	-2.782332	-1.384741
H	4.273820	-3.178969	0.133476
H	5.132497	-2.273514	-1.128518
H	0.537020	3.706674	1.737426
H	2.017262	4.530045	2.233279
H	0.523630	2.426668	3.895858
H	2.031864	3.216795	4.374560
H	0.557112	4.162316	4.192113
H	-5.340169	1.260049	-0.468217
H	-3.756763	1.545505	-4.676219
H	-4.521317	-0.051221	-4.703082
H	-5.508308	1.407105	-4.945959
H	-3.130875	0.163164	3.283433
H	-2.503805	-1.073097	2.179052
H	-1.776075	0.547342	2.200394
H	-0.866972	-0.805212	-3.114201

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	1.767279
S1	N10	1.659423
S1	O2	1.440760
S1	O3	1.440222
O4	C21	1.430385
O4	C19	1.328938
O5	C19	1.203562
O6	C20	1.206476
O7	C27	1.418456
O7	C24	1.321461
O8	C28	1.423690
O8	C25	1.317410
N9	C18	1.452166
N9	C15	1.345831
N9	N11	1.324553
N10	C20	1.369392
N10	H30	1.025952
N11	C17	1.314703
N12	C20	1.384113
N12	C22	1.377010
N12	H46	1.008886
N13	C24	1.324695
N13	C22	1.321535
N14	C25	1.329481
N14	C22	1.321722
C15	C16	1.386976
C16	C19	1.464526
C16	C17	1.400595
C17	H29	1.077788
C18	H32	1.086149
C18	H31	1.084957
C18	H33	1.084396
C21	C23	1.513964
C21	H34	1.091337
C21	H35	1.089365
C23	H38	1.090508
C23	H37	1.089605
C23	H36	1.088432
C24	C26	1.389575
C25	C26	1.386348
C26	H39	1.078999
C27	H40	1.090388
C27	H41	1.090348
C27	H42	1.086728
C28	H44	1.090858
C28	H45	1.089424
C28	H43	1.086514

Total SCF energy

	Value	Units
Total Energy	-1797.78172882	Eh
Nuclear Repulsion	3070.64459775	Eh
Electronic Energy	-4868.42632657	Eh
One Electron Energy	-8569.83296267	Eh
Two Electron Energy	3701.40663610	Eh
Potential Energy	-3589.20607691	Eh
Kinetic Energy	1791.42434808	Eh
Virial Ratio	2.00354879
Dispersion correction	-0.025364589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50153	3.52810	-0.97342
y	13.67174	-12.09180	1.57994
z	4.40095	-4.88162	-0.48067
μ [Debye]			4.87258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78172882	Eh
Final Single Point Energy	-1797.80709341
Nuclear Repulsion	3070.64459775	Eh
Dispersion correction	-0.025364589	Eh

Report data

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