metosulam_CONF182_water

Title:	metosulam_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429839
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_CONF182_water
Cl	4.231332	0.873497	1.773240
Cl	0.609999	-1.065147	-1.716469
S	0.828855	-0.330991	2.060640
O	-2.762768	2.097064	-1.045128
O	0.779192	-1.338304	3.096397
O	1.087365	1.062229	2.348732
O	-5.236853	-1.889947	-1.519973
N	-2.213491	0.178226	-0.026861
N	1.967093	-0.831401	0.971291
N	-1.129818	0.674097	0.573147
N	-1.395110	-1.526570	1.069732
N	-3.375801	-1.876095	-0.206832
C	-0.707891	-0.396208	1.189362
C	2.410424	0.052913	-0.031834
C	-2.371037	-1.148567	0.268631
C	-3.072010	0.843598	-0.855561
C	3.456877	0.938536	0.235660
C	3.919600	1.851853	-0.709409
C	1.856118	0.060676	-1.311563
C	-4.108838	0.118508	-1.361163
C	3.317314	1.830864	-1.962698
C	-4.210265	-1.248932	-0.996344
C	2.308341	0.938374	-2.278320
C	5.026887	2.810789	-0.407896
C	-3.589868	2.870904	-1.919724
C	-5.416272	-3.271268	-1.212005
H	1.918667	-1.820589	0.741542
H	-4.837861	0.557995	-2.025439
H	3.657210	2.526243	-2.719099
H	1.872784	0.933789	-3.267526
H	4.786728	3.446431	0.445133
H	5.955570	2.290336	-0.170466
H	5.215544	3.455955	-1.263562
H	-3.589417	2.449038	-2.924767
H	-3.151122	3.863107	-1.940931
H	-4.609116	2.929282	-1.538437
H	-6.306554	-3.578140	-1.753324
H	-4.568590	-3.868974	-1.545352
H	-5.572241	-3.426045	-0.144885

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	1.722836
Cl2	C19	1.727495
S3	C13	1.767758
S3	N9	1.653081
S3	O5	1.445662
S3	O6	1.445990
O4	C16	1.304892
O4	C25	1.431028
O7	C22	1.318700
O7	C26	1.426563
N8	N10	1.334258
N8	C16	1.366206
N8	C15	1.368399
N9	H27	1.016672
N9	C14	1.408834
N10	C13	1.305104
N11	C13	1.328269
N11	C15	1.317984
N12	C22	1.308814
N12	C15	1.328500
C14	C19	1.394640
C14	C17	1.396762
C16	C20	1.362498
C17	C18	1.393347
C18	C24	1.495511
C18	C21	1.390655
C19	C23	1.381839
C20	H28	1.079762
C20	C22	1.418898
C21	C23	1.383540
C21	H29	1.082231
C23	H30	1.080861
C24	H31	1.090585
C24	H32	1.090732
C24	H33	1.088115
C25	H36	1.089796
C25	H34	1.089992
C25	H35	1.085087
C26	H37	1.086185
C26	H38	1.089467
C26	H39	1.089508

Solvation input


CPCM Dielectric	-0.05720839Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69308005	Eh
Nuclear Repulsion	3016.98729316	Eh
Electronic Energy	-5451.68037322	Eh
One Electron Energy	-9348.03679200	Eh
Two Electron Energy	3896.35641878	Eh
Potential Energy	-4862.80075759	Eh
Kinetic Energy	2428.10767754	Eh
Virial Ratio	2.00271215
Dispersion correction	-0.021723910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08723	12.81510	-2.27212
y	8.96639	-7.45143	1.51496
z	-16.90506	11.70610	-5.19896
μ [Debye]			14.92683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69308005	Eh
Final Single Point Energy	-2434.71480396
CPCM Dielectric	-0.05720839	Eh
Nuclear Repulsion	3016.98729316	Eh
Dispersion correction	-0.021723910	Eh

Report data

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