cloransulam-methyl_CONF82_gas

Title:	cloransulam-methyl_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430602
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF82_gas
Cl	4.689966	0.588811	1.778722
S	1.141904	0.527893	1.964098
F	-4.123705	1.003054	-3.136155
O	-4.088389	-0.555982	1.104083
O	0.701485	0.058494	3.248949
O	1.838366	1.766692	1.748027
O	0.631665	-1.554499	-2.541589
O	0.526407	-2.179432	-0.411522
N	-2.199867	0.286865	0.230442
N	2.066921	-0.688405	1.298875
N	-1.446262	0.102814	1.323817
N	-0.227476	1.027518	-0.349818
N	-4.113116	0.225491	-1.048548
C	-0.295779	0.563471	0.909812
C	-1.453600	0.849507	-0.784793
C	2.806822	-0.440278	0.128275
C	2.360365	-0.829017	-1.145091
C	-3.515548	-0.017501	0.071711
C	4.042273	0.199987	0.238846
C	-2.098586	1.114329	-2.007825
C	3.133505	-0.547066	-2.266806
C	4.795965	0.488988	-0.887681
C	-3.416559	0.780946	-2.042285
C	4.338040	0.118852	-2.138470
C	1.087269	-1.580547	-1.296909
C	-5.477155	-0.917524	0.998121
C	-5.887000	-1.512754	2.320924
C	-0.540150	-2.311736	-2.812422
H	1.586173	-1.581506	1.319942
H	-1.572785	1.561713	-2.836120
H	2.793065	-0.847382	-3.246455
H	5.745923	0.992525	-0.775389
H	4.931676	0.339887	-3.014637
H	-6.062634	-0.028872	0.755312
H	-5.600498	-1.628563	0.179071
H	-6.934844	-1.806707	2.270879
H	-5.300023	-2.397855	2.561443
H	-5.777305	-0.795637	3.133121
H	-1.395833	-1.940319	-2.248040
H	-0.399863	-3.367486	-2.580296
H	-0.731932	-2.193667	-3.874953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.715199
S2	O6	1.437487
S2	C14	1.783176
S2	N10	1.666601
S2	O5	1.437062
F3	C23	1.321340
O4	C26	1.438962
O4	C18	1.297652
O7	C25	1.325700
O7	C28	1.421235
O8	C25	1.207120
N9	C15	1.379921
N9	C18	1.359724
N9	N11	1.340621
N10	C16	1.406885
N10	H29	1.014491
N11	C14	1.306605
N12	C14	1.344125
N12	C15	1.313115
N13	C18	1.292715
N13	C23	1.334629
C15	C20	1.407816
C16	C17	1.404245
C16	C19	1.395888
C17	C21	1.391218
C17	C25	1.486142
C19	C22	1.385870
C20	H30	1.078282
C20	C23	1.359921
C21	C24	1.382325
C21	H31	1.079723
C22	C24	1.382450
C22	H32	1.081008
C24	H33	1.081170
C26	H34	1.091533
C26	H35	1.091619
C26	C27	1.507342
C27	H38	1.089015
C27	H36	1.089445
C27	H37	1.088942
C28	H40	1.090033
C28	H39	1.090262
C28	H41	1.086137

Total SCF energy

	Value	Units
Total Energy	-2187.67264695	Eh
Nuclear Repulsion	3192.57252262	Eh
Electronic Energy	-5380.24516957	Eh
One Electron Energy	-9354.37569249	Eh
Two Electron Energy	3974.13052292	Eh
Potential Energy	-4368.75472445	Eh
Kinetic Energy	2181.08207749	Eh
Virial Ratio	2.00302170
Dispersion correction	-0.024211215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45767	18.86502	-1.59264
y	-13.87952	12.73237	-1.14715
z	-7.32520	4.97865	-2.34655
μ [Debye]			7.77589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67264695	Eh
Final Single Point Energy	-2187.69685817
Nuclear Repulsion	3192.57252262	Eh
Dispersion correction	-0.024211215	Eh

Report data

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