cinosulfuron_CONF158_gas

Title:	cinosulfuron_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426893
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_CONF158_gas
S	-2.156020	-1.074631	0.909491
O	-1.818492	1.857923	1.017380
O	-1.762368	-0.710570	2.249775
O	-2.750805	-2.361387	0.641273
O	0.817127	3.311740	1.607520
O	-1.633004	-1.346624	-2.021151
O	5.120389	-1.269335	-2.372109
O	3.339961	-0.772404	1.719821
N	-0.727997	-0.931433	0.025244
N	0.607435	-1.194726	-1.877162
N	1.966390	-0.962576	-0.011677
N	2.857560	-1.240900	-2.175948
N	4.300905	-1.027692	-0.323191
C	-3.204468	0.160092	0.198466
C	-2.942755	1.524708	0.378611
C	-4.326623	-0.263935	-0.494961
C	-3.852862	2.447540	-0.131293
C	-1.633295	3.192987	1.449281
C	-5.222194	0.662024	-1.001389
C	-4.979847	2.011562	-0.810528
C	-0.387819	3.278660	2.310545
C	-0.674492	-1.177786	-1.314743
C	1.845398	-1.128586	-1.316624
C	1.260316	2.075548	1.110716
C	4.051024	-1.178708	-1.619225
C	3.223921	-0.927066	0.423780
C	4.950044	-1.425610	-3.773813
C	4.646852	-0.720127	2.278735
H	-4.494599	-1.321663	-0.635368
H	-3.688563	3.509070	-0.012478
H	0.140950	-0.825051	0.553294
H	-2.496903	3.513866	2.044454
H	-1.538294	3.873582	0.595114
H	-6.097452	0.329520	-1.540866
H	-5.672559	2.746212	-1.199596
H	-0.444957	4.221026	2.861784
H	-0.410598	2.465747	3.050366
H	0.601613	-1.342273	-2.875691
H	0.707950	1.747381	0.225580
H	2.307578	2.196089	0.833054
H	1.194781	1.281637	1.863102
H	4.411966	-2.342405	-4.014307
H	5.954007	-1.473361	-4.185868
H	4.415269	-0.582045	-4.210165
H	4.500168	-0.593545	3.347420
H	5.218051	0.118935	1.882610
H	5.200261	-1.639231	2.088737

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	1.768994
S1	N9	1.685719
S1	O3	1.443559
S1	O4	1.442723
O2	C18	1.415356
O2	C15	1.335300
O5	C24	1.404066
O5	C21	1.395433
O6	C22	1.202607
O7	C27	1.420638
O7	C25	1.310950
O8	C28	1.422351
O8	C26	1.310385
N9	C22	1.363495
N9	H31	1.022361
N10	C22	1.399978
N10	C23	1.360562
N10	H38	1.009388
N11	C26	1.331266
N11	C23	1.321017
N12	C23	1.332488
N12	C25	1.318395
N13	C25	1.328514
N13	C26	1.314529
C14	C15	1.401115
C14	C16	1.385594
C15	C17	1.392809
C16	C19	1.384166
C16	H29	1.080147
C17	C20	1.386193
C17	H30	1.080721
C18	C21	1.516683
C18	H32	1.096819
C18	H33	1.096283
C19	C20	1.384346
C19	H34	1.080588
C20	H35	1.082097
C21	H37	1.099401
C21	H36	1.093244
C24	H41	1.095753
C24	H39	1.093740
C24	H40	1.090130
C27	H44	1.089949
C27	H42	1.089898
C27	H43	1.086283
C28	H46	1.089591
C28	H47	1.089547
C28	H45	1.086106

Total SCF energy

	Value	Units
Total Energy	-1781.71966006	Eh
Nuclear Repulsion	3040.94255724	Eh
Electronic Energy	-4822.66221730	Eh
One Electron Energy	-8488.39348532	Eh
Two Electron Energy	3665.73126802	Eh
Potential Energy	-3557.07607807	Eh
Kinetic Energy	1775.35641800	Eh
Virial Ratio	2.00358421
Dispersion correction	-0.025653156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29679	-7.91051	1.38628
y	15.38976	-14.05183	1.33793
z	1.20990	-2.15719	-0.94730
μ [Debye]			5.45701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71966006	Eh
Final Single Point Energy	-1781.74531322
Nuclear Repulsion	3040.94255724	Eh
Dispersion correction	-0.025653156	Eh

Report data

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