etaconazole_RR_CONF31_gas

Title:	etaconazole_RR_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437967
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF31_gas
Cl	0.405557	-0.814513	2.856999
Cl	3.738130	2.562724	0.439066
O	-2.219344	-0.111036	-0.744601
O	-2.172174	-0.499864	1.447845
N	-0.076523	-2.317952	-0.896570
N	-0.256713	-2.125780	-2.205555
N	1.887527	-2.625972	-1.774145
C	-1.413168	-0.604352	0.284688
C	-3.206096	0.752673	-0.192559
C	-2.923900	0.681560	1.310999
C	-1.129101	-2.096632	0.053003
C	-0.113098	0.197865	0.366996
C	-3.129040	2.155122	-0.765197
C	-3.365673	2.209933	-2.266697
C	0.737782	0.167691	1.469583
C	0.295447	0.952688	-0.728699
C	1.917763	0.895921	1.501470
C	1.472248	1.679408	-0.726220
C	1.211971	-2.604618	-0.655699
C	2.273899	1.654483	0.401152
C	0.944080	-2.325421	-2.691328
H	-4.188092	0.322536	-0.424234
H	-2.355880	1.557488	1.651753
H	-3.824547	0.597312	1.918520
H	-2.039169	-2.585700	-0.292770
H	-0.831048	-2.552580	0.995942
H	-3.882082	2.763207	-0.253210
H	-2.159669	2.596571	-0.515645
H	-3.337840	3.237225	-2.628272
H	-2.610802	1.644475	-2.811989
H	-4.339087	1.794419	-2.530895
H	-0.323086	0.963051	-1.614438
H	2.552870	0.862740	2.375049
H	1.763269	2.253244	-1.594387
H	1.598846	-2.788855	0.335344
H	1.147750	-2.257743	-3.748444

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	C15	1.732057
Cl2	C20	1.723459
O3	C9	1.422822
O3	C8	1.397396
O4	C8	1.392818
O4	C10	1.406976
N5	C19	1.341795
N5	N6	1.335230
N5	C11	1.434779
N6	C21	1.310624
N7	C21	1.349684
N7	C19	1.306810
C8	C11	1.536643
C8	C12	1.529872
C9	C13	1.516811
C9	H22	1.096817
C9	C10	1.531463
C10	H24	1.089653
C10	H23	1.098185
C11	H25	1.089482
C11	H26	1.088971
C12	C15	1.393056
C12	C16	1.391838
C13	H27	1.094975
C13	H28	1.093999
C13	C14	1.521020
C14	H29	1.089422
C14	H31	1.090865
C14	H30	1.089457
C15	C17	1.386972
C16	H32	1.080381
C16	C18	1.383108
C17	C20	1.383094
C17	H33	1.080556
C18	C20	1.383558
C18	H34	1.080599
C19	H35	1.079714
C21	H36	1.078683

Total SCF energy

	Value	Units
Total Energy	-1777.69903640	Eh
Nuclear Repulsion	2075.37285148	Eh
Electronic Energy	-3853.07188788	Eh
One Electron Energy	-6564.18659410	Eh
Two Electron Energy	2711.11470622	Eh
Potential Energy	-3550.52040052	Eh
Kinetic Energy	1772.82136412	Eh
Virial Ratio	2.00275136
Dispersion correction	-0.021961092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97303	25.68458	-1.28845
y	5.27399	-4.49591	0.77808
z	-13.67177	14.22876	0.55699
μ [Debye]			4.07938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6990364	Eh
Final Single Point Energy	-1777.7209975
Nuclear Repulsion	2075.37285148	Eh
Dispersion correction	-0.021961092	Eh

Report data

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