metosulam_CONF52_gas

Title:	metosulam_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429880
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13Cl2N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
metosulam_CONF52_gas
Cl	4.199466	0.691175	1.509715
Cl	0.307637	-0.570563	-1.994704
S	1.068985	-1.061784	1.815590
O	-2.976280	2.204281	-0.060592
O	1.195909	-2.398035	2.328120
O	1.339211	0.128643	2.576046
O	-5.366831	-1.524182	-1.484870
N	-2.176233	0.031364	0.281639
N	2.028766	-1.001772	0.441855
N	-1.043432	0.316456	0.936833
N	-1.271389	-1.922726	0.686958
N	-3.379126	-1.884552	-0.444589
C	-0.562921	-0.886818	1.136058
C	2.212981	0.212212	-0.238907
C	-2.319039	-1.339144	0.141243
C	-3.102223	0.906717	-0.205189
C	3.187949	1.117096	0.191594
C	3.397821	2.339111	-0.447578
C	1.475910	0.542178	-1.377376
C	-4.189994	0.355723	-0.815663
C	2.625341	2.622934	-1.566557
C	-4.282535	-1.057699	-0.893582
C	1.683149	1.732003	-2.048218
C	4.432761	3.307192	0.034681
C	-1.705339	2.865322	-0.121336
C	-5.506994	-2.934174	-1.594143
H	1.937571	-1.833559	-0.129663
H	-4.959157	0.989767	-1.229278
H	2.778748	3.559513	-2.087241
H	1.113187	1.958849	-2.938379
H	4.438612	4.204706	-0.581392
H	4.247787	3.606359	1.066628
H	5.432078	2.871810	0.003348
H	-1.937824	3.897136	-0.370923
H	-1.067108	2.442199	-0.897467
H	-1.185381	2.817440	0.831001
H	-4.701109	-3.372664	-2.182760
H	-5.518268	-3.412535	-0.614794
H	-6.457977	-3.096113	-2.093878

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	C17	1.715231
Cl2	C19	1.727469
S3	C13	1.776371
S3	N9	1.676881
S3	O6	1.438204
S3	O5	1.436789
O4	C16	1.311656
O4	C25	1.433861
O7	C22	1.320199
O7	C26	1.421149
N8	C16	1.364075
N8	N10	1.339326
N8	C15	1.385062
N9	H27	1.013321
N9	C14	1.403969
N10	C13	1.310897
N11	C13	1.332938
N11	C15	1.317552
N12	C22	1.304388
N12	C15	1.328327
C14	C17	1.398109
C14	C19	1.395802
C16	C20	1.363642
C17	C18	1.394958
C18	C24	1.496949
C18	C21	1.389027
C19	C23	1.381543
C20	H28	1.079213
C20	C22	1.418590
C21	H29	1.082509
C21	C23	1.383286
C23	H30	1.081065
C24	H31	1.088628
C24	H33	1.090492
C24	H32	1.090243
C25	H36	1.086092
C25	H34	1.086730
C25	H35	1.090299
C26	H39	1.086429
C26	H37	1.090043
C26	H38	1.089991

Total SCF energy

	Value	Units
Total Energy	-2434.65288544	Eh
Nuclear Repulsion	3066.67690360	Eh
Electronic Energy	-5501.32978904	Eh
One Electron Energy	-9445.30301331	Eh
Two Electron Energy	3943.97322427	Eh
Potential Energy	-4862.75447666	Eh
Kinetic Energy	2428.10159122	Eh
Virial Ratio	2.00269811
Dispersion correction	-0.024030999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29120	10.34394	-0.94726
y	13.21569	-11.33849	1.87720
z	-10.24616	7.86617	-2.37999
μ [Debye]			8.07218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65288544	Eh
Final Single Point Energy	-2434.67691644
Nuclear Repulsion	3066.6769036	Eh
Dispersion correction	-0.024030999	Eh

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