fenpyrazamine_CONF45_gas

Title:	fenpyrazamine_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF45_gas
S	3.069088	-0.198801	-0.556577
O	-1.246644	-2.339345	-0.839208
O	2.213113	1.617167	1.158840
N	0.615417	-1.309666	0.077846
N	0.786539	-0.108602	0.770852
N	-0.553911	1.742049	1.438058
C	1.180193	-2.477471	0.797763
C	-1.380417	-0.157105	0.149089
C	-0.757932	-1.377868	-0.297201
C	-0.439408	0.564864	0.815213
C	-2.796880	0.188247	-0.020137
C	1.483405	-3.602326	-0.177455
C	0.316403	-2.920372	1.971389
C	-3.189820	1.278979	-0.808871
C	1.974743	0.584065	0.582796
C	-3.768310	-0.591465	0.604315
C	-4.546601	1.575060	-0.909913
C	-2.185380	2.093868	-1.573281
C	-5.114103	-0.291433	0.483482
C	-5.503795	0.804344	-0.270893
C	4.499583	0.922534	-0.389984
C	4.360203	2.160366	-1.207744
C	5.124439	2.443774	-2.253574
H	2.136305	-2.129647	1.193676
H	2.051918	-4.378868	0.335397
H	0.578271	-4.049289	-0.579862
H	2.084886	-3.237394	-1.009144
H	0.115468	-2.094005	2.654927
H	0.835852	-3.693036	2.539003
H	-0.633700	-3.337605	1.639291
H	-3.454820	-1.443875	1.192553
H	-1.433652	2.223336	1.391559
H	0.250894	2.211346	1.813153
H	-4.858382	2.416322	-1.517300
H	-1.485468	1.453273	-2.109801
H	-2.679434	2.734618	-2.302515
H	-1.587556	2.743071	-0.930089
H	-5.853902	-0.909649	0.974337
H	-6.552230	1.052295	-0.373060
H	4.633337	1.149405	0.667767
H	5.354707	0.328708	-0.716210
H	3.583623	2.850965	-0.901066
H	4.992802	3.357024	-2.817019
H	5.910365	1.777942	-2.588782

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.825229
S1	C15	1.763134
O2	C9	1.207083
O3	C15	1.206626
N4	N5	1.397174
N4	C7	1.483584
N4	C9	1.425272
N5	C15	1.388158
N5	C10	1.399454
N6	H33	1.004314
N6	H32	1.003864
N6	C10	1.336717
C7	H24	1.091732
C7	C13	1.523054
C7	C12	1.519305
C8	C9	1.441154
C8	C11	1.467744
C8	C10	1.360316
C11	C16	1.393401
C11	C14	1.402212
C12	H25	1.090524
C12	H27	1.089340
C12	H26	1.086727
C13	H29	1.090423
C13	H30	1.089527
C13	H28	1.091092
C14	C17	1.392382
C14	C18	1.502420
C16	H31	1.082083
C16	C19	1.384117
C17	C20	1.385125
C17	H34	1.083443
C18	H37	1.092041
C18	H35	1.089997
C18	H36	1.089235
C19	C20	1.386243
C19	H38	1.081865
C20	H39	1.082189
C21	H41	1.091004
C21	H40	1.090045
C21	C22	1.490096
C22	H42	1.083538
C22	C23	1.325948
C23	H43	1.081122
C23	H44	1.083225

Total SCF energy

	Value	Units
Total Energy	-1373.43646631	Eh
Nuclear Repulsion	2135.77233503	Eh
Electronic Energy	-3509.20880134	Eh
One Electron Energy	-6120.71459812	Eh
Two Electron Energy	2611.50579678	Eh
Potential Energy	-2741.98965968	Eh
Kinetic Energy	1368.55319336	Eh
Virial Ratio	2.00356820
Dispersion correction	-0.023123698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63023	-2.84038	0.78985
y	-0.91879	2.04199	1.12320
z	-0.59220	1.34671	0.75451
μ [Debye]			3.98238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43646631	Eh
Final Single Point Energy	-1373.45959001
Nuclear Repulsion	2135.77233503	Eh
Dispersion correction	-0.023123698	Eh

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