cinosulfuron_CONF112_gas

Title:	cinosulfuron_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF112_gas
S	-2.047475	-0.794747	1.007187
O	-0.765468	1.705990	0.162546
O	-1.558452	-0.227907	2.245506
O	-2.959907	-1.910310	1.027073
O	-2.105370	3.330591	2.134414
O	-1.645993	-1.921583	-1.728998
O	5.086119	-1.845747	-2.401804
O	3.465050	-0.387220	1.523600
N	-0.642523	-1.234942	0.197315
N	0.604216	-1.865785	-1.673446
N	2.029252	-1.095930	-0.012172
N	2.836854	-1.876079	-2.084835
N	4.345917	-1.118032	-0.439297
C	-2.744529	0.466005	-0.018499
C	-2.043759	1.649983	-0.253731
C	-4.019875	0.271478	-0.529238
C	-2.661167	2.653047	-0.993105
C	-0.249425	2.889210	0.744933
C	-4.626038	1.277556	-1.257836
C	-3.942046	2.464512	-1.480445
C	-0.733985	3.070185	2.164402
C	-0.656042	-1.684510	-1.089434
C	1.858817	-1.597045	-1.222844
C	-2.757554	3.078238	3.348568
C	4.047441	-1.613577	-1.635103
C	3.298925	-0.881304	0.320292
C	4.862316	-2.370796	-3.702411
C	4.792320	-0.151444	1.975177
H	-4.528259	-0.665539	-0.353374
H	-2.145017	3.580583	-1.198051
H	0.247799	-0.958366	0.618106
H	-0.479298	3.773979	0.142814
H	0.834079	2.765914	0.743276
H	-5.620279	1.133714	-1.656485
H	-4.407789	3.255592	-2.053348
H	-0.504577	2.164114	2.738312
H	-0.172370	3.900194	2.623081
H	0.559555	-2.227576	-2.614557
H	-3.819074	3.267925	3.196324
H	-2.632533	2.038439	3.668045
H	-2.404757	3.733591	4.155196
H	4.367482	-3.341221	-3.665639
H	5.847816	-2.480621	-4.146159
H	4.260684	-1.695385	-4.310694
H	5.378303	-1.069911	1.993529
H	4.690917	0.238589	2.983991
H	5.307082	0.575976	1.347932

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	C14	1.768449
S1	N9	1.680344
S1	O3	1.447026
S1	O4	1.441322
O2	C18	1.416151
O2	C15	1.345530
O5	C24	1.401141
O5	C21	1.396212
O6	C22	1.202185
O7	C27	1.420332
O7	C25	1.311711
O8	C28	1.421674
O8	C26	1.311361
N9	C22	1.363091
N9	H31	1.022855
N10	C22	1.400779
N10	C23	1.359885
N10	H38	1.009246
N11	C26	1.329912
N11	C23	1.321322
N12	C23	1.333208
N12	C25	1.317834
N13	C25	1.328384
N13	C26	1.314993
C14	C15	1.395785
C14	C16	1.387517
C15	C17	1.390685
C16	C19	1.382202
C16	H29	1.080455
C17	C20	1.383364
C17	H30	1.081081
C18	C21	1.510775
C18	H32	1.094626
C18	H33	1.090498
C19	C20	1.387899
C19	H34	1.080799
C20	H35	1.082101
C21	H37	1.102140
C21	H36	1.096798
C24	H41	1.097544
C24	H40	1.094933
C24	H39	1.089029
C27	H44	1.090023
C27	H42	1.089925
C27	H43	1.086363
C28	H47	1.089750
C28	H45	1.089630
C28	H46	1.086331

Total SCF energy

	Value	Units
Total Energy	-1781.71939029	Eh
Nuclear Repulsion	3044.10814246	Eh
Electronic Energy	-4825.82753275	Eh
One Electron Energy	-8495.43412659	Eh
Two Electron Energy	3669.60659384	Eh
Potential Energy	-3557.08709750	Eh
Kinetic Energy	1775.36770721	Eh
Virial Ratio	2.00357767
Dispersion correction	-0.024786594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89167	-2.75643	2.13524
y	17.44112	-16.02870	1.41241
z	4.63232	-5.49311	-0.86079
μ [Debye]			6.86526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71939029	Eh
Final Single Point Energy	-1781.74417688
Nuclear Repulsion	3044.10814246	Eh
Dispersion correction	-0.024786594	Eh

Report data

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