metosulam_CONF152_gas

Title:	metosulam_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429894
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_CONF152_gas
Cl	4.199583	1.842783	0.227862
Cl	0.558467	-2.080104	-0.369269
S	0.901628	1.713259	-1.253704
O	-3.720654	-0.753318	-2.448978
O	1.261263	2.683224	-0.257370
O	0.782062	2.002913	-2.658494
O	-4.632400	-1.520341	2.120393
N	-2.376818	-0.058887	-0.790681
N	1.991434	0.444888	-1.151933
N	-1.470952	0.499304	-1.601075
N	-0.883347	0.766347	0.574151
N	-2.756552	-0.381491	1.531159
C	-0.619842	0.966698	-0.721956
C	2.339509	-0.096366	0.097228
C	-2.014929	0.099768	0.533538
C	-3.518125	-0.702289	-1.156046
C	3.342263	0.499439	0.865728
C	3.698101	0.010114	2.122060
C	1.738556	-1.254891	0.589937
C	-4.288913	-1.202321	-0.147434
C	3.049283	-1.131059	2.575659
C	-3.844533	-1.007852	1.191340
C	2.090461	-1.778365	1.817565
C	4.751061	0.676464	2.951933
C	-4.902455	-1.379221	-2.914847
C	-4.246848	-1.354816	3.478378
H	1.866791	-0.219051	-1.906832
H	-5.210461	-1.730536	-0.335790
H	3.311088	-1.532997	3.545996
H	1.611448	-2.675547	2.182309
H	4.487760	1.712273	3.167934
H	4.881356	0.157240	3.899948
H	5.714536	0.691799	2.441625
H	-4.878991	-1.296444	-3.996967
H	-5.794818	-0.877130	-2.535164
H	-4.931794	-2.434523	-2.635317
H	-4.180131	-0.301524	3.750452
H	-5.023462	-1.838510	4.064489
H	-3.284279	-1.824504	3.681148

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	1.716521
Cl2	C19	1.730220
S3	C13	1.776226
S3	O5	1.436263
S3	O6	1.439316
S3	N9	1.675351
O4	C16	1.309693
O4	C25	1.416136
O7	C22	1.321559
O7	C26	1.421328
N8	C15	1.381916
N8	C16	1.360162
N8	N10	1.337501
N9	H27	1.013027
N9	C14	1.405174
N10	C13	1.309846
N11	C13	1.337710
N11	C15	1.313946
N12	C22	1.300580
N12	C15	1.332990
C14	C19	1.395022
C14	C17	1.396815
C16	C20	1.364348
C17	C18	1.394428
C18	C21	1.388882
C18	C24	1.497143
C19	C23	1.380193
C20	C22	1.423941
C20	H28	1.078768
C21	C23	1.383131
C21	H29	1.082428
C23	H30	1.080475
C24	H32	1.088716
C24	H33	1.090382
C24	H31	1.090360
C25	H34	1.085535
C25	H36	1.092090
C25	H35	1.092047
C26	H39	1.090074
C26	H38	1.086561
C26	H37	1.089908

Total SCF energy

	Value	Units
Total Energy	-2434.65613557	Eh
Nuclear Repulsion	3023.01697285	Eh
Electronic Energy	-5457.67310842	Eh
One Electron Energy	-9358.89714124	Eh
Two Electron Energy	3901.22403282	Eh
Potential Energy	-4862.75659656	Eh
Kinetic Energy	2428.10046099	Eh
Virial Ratio	2.00269992
Dispersion correction	-0.021897247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.77957	14.54804	-2.23153
y	-11.07561	8.34316	-2.73245
z	13.77548	-12.90783	0.86764
μ [Debye]			9.23439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65613557	Eh
Final Single Point Energy	-2434.67803282
Nuclear Repulsion	3023.01697285	Eh
Dispersion correction	-0.021897247	Eh

Report data

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