cloransulam-methyl_CONF34_gas

Title:	cloransulam-methyl_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430629
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_CONF34_gas
Cl	4.457783	0.934408	1.782169
S	0.978738	1.071996	1.533283
F	-4.544163	-2.389510	-1.860134
O	-4.349614	1.346273	0.676112
O	1.545673	0.002645	2.312290
O	0.636066	2.363799	2.060940
O	0.877447	-1.107112	-2.971098
O	0.787759	0.995385	-2.245070
N	-2.467593	0.194283	0.272869
N	1.977085	1.318560	0.226829
N	-1.655141	1.018658	0.951431
N	-0.493941	-0.722437	0.081097
N	-4.458207	-0.551499	-0.607109
C	-0.507194	0.415588	0.796836
C	-1.754092	-0.859847	-0.259649
C	2.792250	0.276861	-0.247099
C	2.479259	-0.462094	-1.397693
C	-3.810410	0.316829	0.098949
C	3.968475	-0.020443	0.442416
C	-2.456704	-1.811053	-1.023871
C	3.316278	-1.494074	-1.807151
C	4.792100	-1.055174	0.029335
C	-3.789778	-1.570600	-1.148457
C	4.460270	-1.795016	-1.090409
C	1.295375	-0.098833	-2.219385
C	-5.776222	1.518001	0.587861
C	-6.508626	0.641427	1.576984
C	-0.206116	-0.845448	-3.852118
H	1.566676	1.911151	-0.486999
H	-1.957925	-2.661407	-1.460865
H	3.075434	-2.064889	-2.691734
H	5.695486	-1.267738	0.583514
H	5.105747	-2.600397	-1.412226
H	-5.923807	2.572258	0.811309
H	-6.105797	1.327888	-0.434034
H	-7.571700	0.880572	1.544427
H	-6.401227	-0.415529	1.339936
H	-6.159618	0.814521	2.594294
H	-0.391802	-1.777017	-4.379646
H	0.038646	-0.062641	-4.570271
H	-1.103509	-0.552839	-3.306863

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	1.716421
S2	O5	1.439367
S2	O6	1.436872
S2	N10	1.662622
S2	C14	1.783597
F3	C23	1.321437
O4	C18	1.297541
O4	C26	1.439614
O7	C25	1.325278
O7	C28	1.420835
O8	C25	1.206502
N9	C18	1.359567
N9	C15	1.379800
N9	N11	1.341685
N10	C16	1.405076
N10	H29	1.014470
N11	C14	1.305900
N12	C15	1.312619
N12	C14	1.344455
N13	C18	1.293117
N13	C23	1.333575
C15	C20	1.408010
C16	C19	1.395466
C16	C17	1.402813
C17	C25	1.486176
C17	C21	1.390410
C19	C22	1.385519
C20	H30	1.078353
C20	C23	1.360303
C21	H31	1.079964
C21	C24	1.383113
C22	H32	1.080927
C22	C24	1.382499
C24	H33	1.081131
C26	H34	1.087735
C26	H35	1.090427
C26	C27	1.511014
C27	H38	1.089352
C27	H36	1.090127
C27	H37	1.088523
C28	H39	1.086548
C28	H40	1.090155
C28	H41	1.090063

Total SCF energy

	Value	Units
Total Energy	-2187.67193505	Eh
Nuclear Repulsion	3166.75731468	Eh
Electronic Energy	-5354.42924973	Eh
One Electron Energy	-9302.83337205	Eh
Two Electron Energy	3948.40412232	Eh
Potential Energy	-4368.75366422	Eh
Kinetic Energy	2181.08172917	Eh
Virial Ratio	2.00302153
Dispersion correction	-0.023759306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68611	18.04863	-1.63748
y	-2.92679	1.78359	-1.14320
z	-10.93971	8.91230	-2.02741
μ [Debye]			7.23347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67193505	Eh
Final Single Point Energy	-2187.69569435
Nuclear Repulsion	3166.75731468	Eh
Dispersion correction	-0.023759306	Eh

Report data

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